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AURORAFEINCHEMIE-ZINC02130102

 MMsINC code: MMs00451143
Type: Neutral
Formula: C21H18N4O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C21H18N4O4/c26-19(11-25-12-23-17-8-4-2-6-15(17)20(25)27)24-18(21(28)29)9-13-10-22-16-7-3-1-5-14(13)16/h1-8,10,12,18,22H,9,11H2,(H,24,26)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -4.26942  SlogP: 2.09557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129091  Sterimol/B1: 2.53449  Sterimol/B2: 3.59504  Sterimol/B3: 6.36847
  Sterimol/B4: 9.03187  Sterimol/L: 15.3144 
 
 Surface and Volume Properties
  Accessible surface: 630.772  Positive charged surface: 370.131  Negative charged surface: 257.845  Volume: 353.5
  Hydrophobic surface: 409.441  Hydrophilic surface: 221.331
 
 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


MMs00451144
AURORAFEINCHEMIE-ZINC02130102