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PUBCHEM-ZINC06437494

 MMsINC code: MMs03727992
Type: Neutral
Formula: C5H13N3-2
SMILES:   N(CC[NH-])(CC[NH-])C
InChI:   InChI=1/C5H13N3/c1-8(4-2-6)5-3-7/h6-7H,2-5H2,1H3/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.18 g/mol  logS: 1.08007  SlogP: -0.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976019  Sterimol/B1: 1.97932  Sterimol/B2: 2.65362  Sterimol/B3: 3.18055
  Sterimol/B4: 4.64762  Sterimol/L: 11.5528 
 
 Surface and Volume Properties
  Accessible surface: 319.947  Positive charged surface: 244.944  Negative charged surface: 75.0026  Volume: 131.375
  Hydrophobic surface: 200.787  Hydrophilic surface: 119.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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.