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PUBCHEM-ZINC06185659

 MMsINC code: MMs03586669
Type: Neutral
Formula: C5H12N3O+
SMILES:   O1CC[N+](CC1)=C(N)N
InChI:   InChI=1/C5H11N3O/c6-5(7)8-1-3-9-4-2-8/h1-4H2,(H3,6,7)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.171 g/mol  logS: -0.07218  SlogP: -1.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189276  Sterimol/B1: 2.25019  Sterimol/B2: 3.12284  Sterimol/B3: 3.30552
  Sterimol/B4: 4.8641  Sterimol/L: 8.90735 
 
 Surface and Volume Properties
  Accessible surface: 306.469  Positive charged surface: 272.718  Negative charged surface: 33.7517  Volume: 130.625
  Hydrophobic surface: 174.521  Hydrophilic surface: 131.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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.