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NCID-ZINC05758848

 MMsINC code: MMs02495000
Type: Neutral
Formula: C13H10N4O
SMILES:   O\N=C(/n1nnc2c1cccc2)\c1ccccc1
InChI:   InChI=1/C13H10N4O/c18-15-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)14-16-17/h1-9,18H/b15-13+

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Potential Energy
Epot(MMFF94)=87.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.25 g/mol  logS: -3.0211  SlogP: 2.1154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209776  Sterimol/B1: 2.62513  Sterimol/B2: 2.62684  Sterimol/B3: 3.29981
  Sterimol/B4: 5.73091  Sterimol/L: 14.2623 
 
 Surface and Volume Properties
  Accessible surface: 441.225  Positive charged surface: 221.898  Negative charged surface: 219.327  Volume: 222.25
  Hydrophobic surface: 330.987  Hydrophilic surface: 110.238
 
 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.