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ASINEX-ZINC00197916

 MMsINC code: MMs00090598
Type: Neutral
Formula: C19H15N3O4
SMILES:   O=C1N(CCCc2[nH]c3c(n2)cccc3)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C19H15N3O4/c23-17-12-8-7-11(19(25)26)10-13(12)18(24)22(17)9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.346 g/mol  logS: -4.18679  SlogP: 2.48987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071515  Sterimol/B1: 3.0048  Sterimol/B2: 3.47546  Sterimol/B3: 4.93419
  Sterimol/B4: 5.98389  Sterimol/L: 19.052 
 
 Surface and Volume Properties
  Accessible surface: 607.85  Positive charged surface: 352.776  Negative charged surface: 255.074  Volume: 312.75
  Hydrophobic surface: 391.893  Hydrophilic surface: 215.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00090599
ASINEX-ZINC00197916