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NCID-ZINC04748179

 MMsINC code: MMs02400210
Type: Ionized
Formula: C9H8N2O2
SMILES:   O=C([O-])CCc1ccc([N+]#N)cc1
InChI:   InChI=1/C9H8N2O2/c10-11-8-4-1-7(2-5-8)3-6-9(12)13/h1-2,4-5H,3,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -1.59874  SlogP: 0.85365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858285  Sterimol/B1: 2.44593  Sterimol/B2: 2.46597  Sterimol/B3: 3.74875
  Sterimol/B4: 4.87222  Sterimol/L: 13.1755 
 
 Surface and Volume Properties
  Accessible surface: 371.522  Positive charged surface: 168.193  Negative charged surface: 203.33  Volume: 164.5
  Hydrophobic surface: 207.266  Hydrophilic surface: 164.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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:


MMs02400209
NCID-ZINC04748179