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NCID-ZINC01645404

 MMsINC code: MMs02286296
Type: Neutral
Formula: C9H10N4O
SMILES:   O=C1NN=C(N1Nc1ccccc1)C
InChI:   InChI=1/C9H10N4O/c1-7-10-11-9(14)13(7)12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,11,14)

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Potential Energy
Epot(MMFF94)=73.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -1.76969  SlogP: 1.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161916  Sterimol/B1: 2.2565  Sterimol/B2: 2.28953  Sterimol/B3: 4.37273
  Sterimol/B4: 5.55364  Sterimol/L: 11.0835 
 
 Surface and Volume Properties
  Accessible surface: 381.661  Positive charged surface: 216.653  Negative charged surface: 165.008  Volume: 177.75
  Hydrophobic surface: 249.545  Hydrophilic surface: 132.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.