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CHEMBRIDGE-ZINC02896184

 MMsINC code: MMs00737819
Type: Neutral
Formula: C15H14N5+
SMILES:   [nH+]1c2c([nH]c1C(CCC#N)(CCC#N)C#N)cccc2
InChI:   InChI=1/C15H13N5/c16-9-3-7-15(11-18,8-4-10-17)14-19-12-5-1-2-6-13(12)20-14/h1-2,5-6H,3-4,7-8H2,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.312 g/mol  logS: -2.69565  SlogP: 2.35095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158542  Sterimol/B1: 3.25023  Sterimol/B2: 4.35115  Sterimol/B3: 5.96476
  Sterimol/B4: 6.88207  Sterimol/L: 13.852 
 
 Surface and Volume Properties
  Accessible surface: 510.807  Positive charged surface: 283.662  Negative charged surface: 227.146  Volume: 266.625
  Hydrophobic surface: 246.469  Hydrophilic surface: 264.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00737820
CHEMBRIDGE-ZINC02896184