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PUBCHEM-ZINC02795504

 MMsINC code: MMs02928721
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)Nc1nn(cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C21H18N4O2/c1-15-6-5-7-16(12-15)14-25-11-10-20(23-25)22-21(26)18-13-19(27-24-18)17-8-3-2-4-9-17/h2-13H,14H2,1H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=84.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.43245  SlogP: 4.41352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485495  Sterimol/B1: 2.13759  Sterimol/B2: 3.46977  Sterimol/B3: 6.04178
  Sterimol/B4: 6.38669  Sterimol/L: 20.8089 
 
 Surface and Volume Properties
  Accessible surface: 662.051  Positive charged surface: 367.066  Negative charged surface: 294.985  Volume: 344.5
  Hydrophobic surface: 530.472  Hydrophilic surface: 131.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.