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NCID-ZINC04353305

 MMsINC code: MMs02383697
Type: Neutral
Formula: C7H9N5
SMILES:   [nH]1ncc2c1nc(nc2NC)C
InChI:   InChI=1/C7H9N5/c1-4-10-6(8-2)5-3-9-12-7(5)11-4/h3H,1-2H3,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=24.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.43497  SlogP: 0.70302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353098  Sterimol/B1: 1.969  Sterimol/B2: 2.37648  Sterimol/B3: 2.51207
  Sterimol/B4: 7.83163  Sterimol/L: 10.4483 
 
 Surface and Volume Properties
  Accessible surface: 353.584  Positive charged surface: 279.573  Negative charged surface: 69.2479  Volume: 153.375
  Hydrophobic surface: 237.808  Hydrophilic surface: 115.776
 
 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.