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CHEMDIV-ZINC06751389

 MMsINC code: MMs01014354
Type: Neutral
Formula: C15H13N3O2
SMILES:   OC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C15H13N3O2/c1-10-17-13-3-2-8-16-15(13)18(10)12-6-4-11(5-7-12)9-14(19)20/h2-8H,9H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -3.52453  SlogP: 2.35599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065193  Sterimol/B1: 2.1422  Sterimol/B2: 3.40732  Sterimol/B3: 3.45722
  Sterimol/B4: 8.25934  Sterimol/L: 14.9535 
 
 Surface and Volume Properties
  Accessible surface: 493.062  Positive charged surface: 314.033  Negative charged surface: 179.029  Volume: 251.375
  Hydrophobic surface: 364.371  Hydrophilic surface: 128.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01014355
CHEMDIV-ZINC06751389