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PUBCHEM-ZINC05735258

 MMsINC code: MMs03365270
Type: Neutral
Formula: C3H8N2-2
SMILES:   [NH-]C(C[NH-])C
InChI:   InChI=1/C3H8N2/c1-3(5)2-4/h3-5H,2H2,1H3/q-2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.111 g/mol  logS: 0.65075  SlogP: -0.0593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173333  Sterimol/B1: 2.42141  Sterimol/B2: 2.55547  Sterimol/B3: 2.91304
  Sterimol/B4: 4.25775  Sterimol/L: 8.21461 
 
 Surface and Volume Properties
  Accessible surface: 245.465  Positive charged surface: 163.825  Negative charged surface: 81.6397  Volume: 84.125
  Hydrophobic surface: 116.54  Hydrophilic surface: 128.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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.