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CHEMBRIDGE-ZINC01126420

 MMsINC code: MMs00665880
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)Nc1nn(cc1)Cc1ccccc1C
InChI:   InChI=1/C21H18N4O2/c1-15-7-5-6-10-17(15)14-25-12-11-20(23-25)22-21(26)18-13-19(27-24-18)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=92.5448 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: 0.0399384  Sterimol/B1: 2.18764  Sterimol/B2: 3.14328  Sterimol/B3: 6.23908
  Sterimol/B4: 6.51249  Sterimol/L: 19.7758 
 
 Surface and Volume Properties
  Accessible surface: 635.278  Positive charged surface: 347.362  Negative charged surface: 287.916  Volume: 343.75
  Hydrophobic surface: 513.53  Hydrophilic surface: 121.748
 
 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.