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NCID-ZINC05352785

 MMsINC code: MMs02454468
Type: Neutral
Formula: C4H9N3
SMILES:   [N+](=NCCCC)=[N-]
InChI:   InChI=1/C4H9N3/c1-2-3-4-6-7-5/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.80866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.137 g/mol  logS: -0.80086  SlogP: 2.0968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105728  Sterimol/B1: 2.39588  Sterimol/B2: 2.66103  Sterimol/B3: 2.91572
  Sterimol/B4: 3.27934  Sterimol/L: 10.8885 
 
 Surface and Volume Properties
  Accessible surface: 290.211  Positive charged surface: 174.788  Negative charged surface: 115.422  Volume: 105.875
  Hydrophobic surface: 172.61  Hydrophilic surface: 117.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.