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ASINEX-ZINC00046615

 MMsINC code: MMs00064096
Type: Neutral
Formula: C14H12N4O
SMILES:   O=C(NN)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H12N4O/c15-16-14(19)13-8-12(17-18-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,15H2,(H,16,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=77.2483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -4.47895  SlogP: 1.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000993969  Sterimol/B1: 2.1055  Sterimol/B2: 2.18318  Sterimol/B3: 4.1847
  Sterimol/B4: 4.25259  Sterimol/L: 16.9044 
 
 Surface and Volume Properties
  Accessible surface: 485.203  Positive charged surface: 256.807  Negative charged surface: 217.325  Volume: 235.625
  Hydrophobic surface: 286.998  Hydrophilic surface: 198.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.