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NCID-ZINC04353368

 MMsINC code: MMs02383745
Type: Neutral
Formula: C7H9N5
SMILES:   [nH]1ncc2c1ncnc2NCC
InChI:   InChI=1/C7H9N5/c1-2-8-6-5-3-11-12-7(5)10-4-9-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=21.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.76989  SlogP: 0.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227386  Sterimol/B1: 2.37524  Sterimol/B2: 2.37613  Sterimol/B3: 3.68183
  Sterimol/B4: 5.23242  Sterimol/L: 11.7293 
 
 Surface and Volume Properties
  Accessible surface: 351.783  Positive charged surface: 271.857  Negative charged surface: 73.923  Volume: 154.25
  Hydrophobic surface: 182.647  Hydrophilic surface: 169.136
 
 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.