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ASINEX-ZINC00366386

 MMsINC code: MMs00124887
Type: Neutral
Formula: C7H8N4
SMILES:   n1c(cc(nc1NC#N)C)C
InChI:   InChI=1/C7H8N4/c1-5-3-6(2)11-7(10-5)9-4-8/h3H,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=-14.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.169 g/mol  logS: -1.74605  SlogP: 0.986424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372866  Sterimol/B1: 2.0203  Sterimol/B2: 2.51214  Sterimol/B3: 2.51362
  Sterimol/B4: 6.8228  Sterimol/L: 11.1681 
 
 Surface and Volume Properties
  Accessible surface: 351.163  Positive charged surface: 222.92  Negative charged surface: 128.244  Volume: 149.875
  Hydrophobic surface: 211.318  Hydrophilic surface: 139.845
 
 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.