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PUBCHEM-ZINC00201493

 MMsINC code: MMs02638878
Type: Neutral
Formula: C16H13N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)Nc1ncccc1
InChI:   InChI=1/C16H13N3O3/c20-14(19-13-7-3-4-8-17-13)9-11-10-5-1-2-6-12(10)18-15(11)16(21)22/h1-8,18H,9H2,(H,21,22)(H,17,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -2.88168  SlogP: 2.44227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117255  Sterimol/B1: 2.51027  Sterimol/B2: 3.28001  Sterimol/B3: 4.75699
  Sterimol/B4: 8.92674  Sterimol/L: 14.7369 
 
 Surface and Volume Properties
  Accessible surface: 524.033  Positive charged surface: 318.244  Negative charged surface: 202.458  Volume: 268.25
  Hydrophobic surface: 362.529  Hydrophilic surface: 161.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02638879
PUBCHEM-ZINC00201493