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PUBCHEM-ZINC05134807

 MMsINC code: MMs03209782
Type: Neutral
Formula: C4H7N3
SMILES:   N1CN=CC=C1N
InChI:   InChI=1/C4H7N3/c5-4-1-2-6-3-7-4/h1-2,7H,3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.121 g/mol  logS: 0.34217  SlogP: -0.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073045  Sterimol/B1: 2.30661  Sterimol/B2: 2.43902  Sterimol/B3: 2.55889
  Sterimol/B4: 4.83992  Sterimol/L: 7.88698 
 
 Surface and Volume Properties
  Accessible surface: 261.65  Positive charged surface: 211.776  Negative charged surface: 49.8748  Volume: 97.625
  Hydrophobic surface: 101.313  Hydrophilic surface: 160.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.