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OAKWOOD-ZINC02387555

 MMsINC code: MMs02543578
Type: Tautomer
Formula: C6H8N3+
SMILES:   [nH+]1ccn(c1)CCC#N
InChI:   InChI=1/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.151 g/mol  logS: -0.11801  SlogP: 0.482284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921376  Sterimol/B1: 2.64598  Sterimol/B2: 2.86867  Sterimol/B3: 2.94007
  Sterimol/B4: 4.32368  Sterimol/L: 11.2437 
 
 Surface and Volume Properties
  Accessible surface: 312.614  Positive charged surface: 260.587  Negative charged surface: 52.0265  Volume: 127.625
  Hydrophobic surface: 125.031  Hydrophilic surface: 187.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02543577
OAKWOOD-ZINC02387555