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NCID-ZINC01564398

 MMsINC code: MMs02226047
Type: Tautomer
Formula: C4H9N5
SMILES:   N(CCC#N)C(NN)=N
InChI:   InChI=1/C4H9N5/c5-2-1-3-8-4(6)9-7/h1,3,7H2,(H3,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.151 g/mol  logS: -0.1503  SlogP: -1.11225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301287  Sterimol/B1: 2.34529  Sterimol/B2: 2.5122  Sterimol/B3: 3.03563
  Sterimol/B4: 3.19353  Sterimol/L: 12.2082 
 
 Surface and Volume Properties
  Accessible surface: 321.027  Positive charged surface: 228.493  Negative charged surface: 92.5345  Volume: 124.375
  Hydrophobic surface: 75.1918  Hydrophilic surface: 245.8352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02226046
NCID-ZINC01564398