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CHEMDIV-ZINC03906775

 MMsINC code: MMs00919281
Type: Neutral
Formula: C16H13N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)Nc1cccnc1
InChI:   InChI=1/C16H13N3O3/c20-14(18-10-4-3-7-17-9-10)8-12-11-5-1-2-6-13(11)19-15(12)16(21)22/h1-7,9,19H,8H2,(H,18,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -2.57042  SlogP: 2.44227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129083  Sterimol/B1: 2.54132  Sterimol/B2: 3.63161  Sterimol/B3: 4.27085
  Sterimol/B4: 8.98263  Sterimol/L: 14.4239 
 
 Surface and Volume Properties
  Accessible surface: 521.584  Positive charged surface: 326.997  Negative charged surface: 191.257  Volume: 269.625
  Hydrophobic surface: 359.907  Hydrophilic surface: 161.677
 
 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


MMs00919282
CHEMDIV-ZINC03906775