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MAYBRIDGE-ZINC00124061

 MMsINC code: MMs02135846
Type: Neutral
Formula: C15H12N4O2
SMILES:   o1nc(cc1-c1nc(ncc1)NC(=O)C)-c1ccccc1
InChI:   InChI=1/C15H12N4O2/c1-10(20)17-15-16-8-7-12(18-15)14-9-13(19-21-14)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -4.50444  SlogP: 2.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00257095  Sterimol/B1: 2.37479  Sterimol/B2: 2.37532  Sterimol/B3: 2.43575
  Sterimol/B4: 7.25218  Sterimol/L: 17.0754 
 
 Surface and Volume Properties
  Accessible surface: 519.946  Positive charged surface: 302.506  Negative charged surface: 217.439  Volume: 260.125
  Hydrophobic surface: 403.301  Hydrophilic surface: 116.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.