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PUBCHEM-ZINC05829739

 MMsINC code: MMs03404732
Type: Neutral
Formula: C3H9N3-2
SMILES:   NCC([NH-])C[NH-]
InChI:   InChI=1/C3H9N3/c4-1-3(6)2-5/h3-4,6H,1-2,5H2/q-2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.126 g/mol  logS: 1.2866  SlogP: -1.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137336  Sterimol/B1: 2.53933  Sterimol/B2: 2.56994  Sterimol/B3: 3.19144
  Sterimol/B4: 4.24842  Sterimol/L: 9.16168 
 
 Surface and Volume Properties
  Accessible surface: 265.939  Positive charged surface: 192.98  Negative charged surface: 72.9587  Volume: 95.375
  Hydrophobic surface: 102.726  Hydrophilic surface: 163.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.