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NCID-ZINC01559193

 MMsINC code: MMs02222014
Type: Neutral
Formula: C9H10N6
SMILES:   n1c(N)c2nc(cnc2nc1N)\C=C\C
InChI:   InChI=1/C9H10N6/c1-2-3-5-4-12-8-6(13-5)7(10)14-9(11)15-8/h2-4H,1H3,(H4,10,11,12,14,15)/b3-2+

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Potential Energy
Epot(MMFF94)=32.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.221 g/mol  logS: -2.13187  SlogP: 0.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600348  Sterimol/B1: 2.3739  Sterimol/B2: 2.37598  Sterimol/B3: 4.07645
  Sterimol/B4: 5.07136  Sterimol/L: 13.5927 
 
 Surface and Volume Properties
  Accessible surface: 405.378  Positive charged surface: 288.06  Negative charged surface: 117.318  Volume: 186.5
  Hydrophobic surface: 162.651  Hydrophilic surface: 242.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.