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PUBCHEM-ZINC05828682

 MMsINC code: MMs03404109
Type: Neutral
Formula: C3H9N2-
SMILES:   NCCC[NH-]
InChI:   InChI=1/C3H9N2/c4-2-1-3-5/h4H,1-3,5H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.816889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.119 g/mol  logS: 0.80058  SlogP: -0.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104329  Sterimol/B1: 2.28057  Sterimol/B2: 2.48547  Sterimol/B3: 2.70264
  Sterimol/B4: 3.23879  Sterimol/L: 9.16794 
 
 Surface and Volume Properties
  Accessible surface: 254.187  Positive charged surface: 195.148  Negative charged surface: 59.0387  Volume: 87.75
  Hydrophobic surface: 127.013  Hydrophilic surface: 127.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 1  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.