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PUBCHEM-ZINC05855800

 MMsINC code: MMs03419550
Type: Neutral
Formula: C5H11N3O-2
SMILES:   O=C(NCC([NH-])C[NH-])C
InChI:   InChI=1/C5H11N3O/c1-4(9)8-3-5(7)2-6/h5-7H,2-3H2,1H3,(H,8,9)/q-2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: 0.79803  SlogP: -0.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703062  Sterimol/B1: 2.75758  Sterimol/B2: 2.84156  Sterimol/B3: 3.45575
  Sterimol/B4: 3.60117  Sterimol/L: 11.7952 
 
 Surface and Volume Properties
  Accessible surface: 329.534  Positive charged surface: 218.042  Negative charged surface: 111.492  Volume: 133.25
  Hydrophobic surface: 175.851  Hydrophilic surface: 153.683
 
 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.