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PUBCHEM-ZINC03610861

 MMsINC code: MMs03021925
Type: Neutral
Formula: C5H11N3
SMILES:   N1CCCCN=C1N
InChI:   InChI=1/C5H11N3/c6-5-7-3-1-2-4-8-5/h1-4H2,(H3,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.164 g/mol  logS: -0.35747  SlogP: -0.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200964  Sterimol/B1: 2.90771  Sterimol/B2: 2.99681  Sterimol/B3: 3.20185
  Sterimol/B4: 4.82843  Sterimol/L: 8.73588 
 
 Surface and Volume Properties
  Accessible surface: 290.967  Positive charged surface: 248.825  Negative charged surface: 42.142  Volume: 118.25
  Hydrophobic surface: 169.08  Hydrophilic surface: 121.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  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.