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PUBCHEM-ZINC02793987

 MMsINC code: MMs02928038
Type: Neutral
Formula: C14H12N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)Nc1nn(cc1)C
InChI:   InChI=1/C14H12N4O2/c1-18-8-7-13(16-18)15-14(19)11-9-12(20-17-11)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=55.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -3.19063  SlogP: 2.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00213263  Sterimol/B1: 2.09957  Sterimol/B2: 2.51313  Sterimol/B3: 3.22192
  Sterimol/B4: 4.40251  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 509.904  Positive charged surface: 294.689  Negative charged surface: 215.215  Volume: 247.625
  Hydrophobic surface: 375.603  Hydrophilic surface: 134.301
 
 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.