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NCID-ZINC01559903

 MMsINC code: MMs02222457
Type: Neutral
Formula: C3H7N5
SMILES:   [nH]1nc(N)cc1NN
InChI:   InChI=1/C3H7N5/c4-2-1-3(6-5)8-7-2/h1H,5H2,(H4,4,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.124 g/mol  logS: 0.13487  SlogP: -0.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00614981  Sterimol/B1: 2.097  Sterimol/B2: 2.15622  Sterimol/B3: 2.55617
  Sterimol/B4: 4.09207  Sterimol/L: 10.0594 
 
 Surface and Volume Properties
  Accessible surface: 280.049  Positive charged surface: 190.782  Negative charged surface: 89.2678  Volume: 102.25
  Hydrophobic surface: 49.4719  Hydrophilic surface: 230.5771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.