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AURORAFEINCHEMIE-ZINC06602853

 MMsINC code: MMs00477124
Type: Neutral
Formula: C21H18N4O4
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
InChI:   InChI=1/C21H18N4O4/c1-25-20(27)15-8-3-2-7-14(15)18(24-25)19(26)23-17(21(28)29)10-12-11-22-16-9-5-4-6-13(12)16/h2-9,11,17,22H,10H2,1H3,(H,23,26)(H,28,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -4.37314  SlogP: 1.76967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224684  Sterimol/B1: 2.51241  Sterimol/B2: 3.55249  Sterimol/B3: 6.44721
  Sterimol/B4: 8.88286  Sterimol/L: 13.9301 
 
 Surface and Volume Properties
  Accessible surface: 600.573  Positive charged surface: 357.309  Negative charged surface: 241.293  Volume: 352.875
  Hydrophobic surface: 398.579  Hydrophilic surface: 201.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00477125
AURORAFEINCHEMIE-ZINC06602853