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PUBCHEM-ZINC06520064

 MMsINC code: MMs03778595
Type: Neutral
Formula: C4H8N3+
SMILES:   [n+]1(ccn(N)c1)C
InChI:   InChI=1/C4H8N3/c1-6-2-3-7(5)4-6/h2-4H,5H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.129 g/mol  logS: 0.16135  SlogP: -0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490727  Sterimol/B1: 2.11404  Sterimol/B2: 2.5027  Sterimol/B3: 2.86309
  Sterimol/B4: 4.14979  Sterimol/L: 8.95568 
 
 Surface and Volume Properties
  Accessible surface: 276.064  Positive charged surface: 260.293  Negative charged surface: 15.7709  Volume: 104.75
  Hydrophobic surface: 118.35  Hydrophilic surface: 157.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.