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NCID-ZINC01728936

 MMsINC code: MMs02352161
Type: Tautomer
Formula: C4H9N3
SMILES:   N1CCCN=C1N
InChI:   InChI=1/C4H9N3/c5-4-6-2-1-3-7-4/h1-3H2,(H3,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.137 g/mol  logS: -0.1557  SlogP: -0.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12783  Sterimol/B1: 2.56292  Sterimol/B2: 3.24459  Sterimol/B3: 3.59523
  Sterimol/B4: 3.62803  Sterimol/L: 8.59786 
 
 Surface and Volume Properties
  Accessible surface: 271.343  Positive charged surface: 236.007  Negative charged surface: 35.3359  Volume: 101.375
  Hydrophobic surface: 140.569  Hydrophilic surface: 130.774
 
 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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Parent related molecule:


MMs02352160
NCID-ZINC01728936