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NCID-ZINC04748179

 MMsINC code: MMs02400209
Type: Neutral
Formula: C9H9N2O2+
SMILES:   OC(=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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.183 g/mol  logS: -1.33829  SlogP: 2.18835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665579  Sterimol/B1: 2.42901  Sterimol/B2: 2.56759  Sterimol/B3: 3.20633
  Sterimol/B4: 4.83094  Sterimol/L: 13.8806 
 
 Surface and Volume Properties
  Accessible surface: 380.422  Positive charged surface: 191.714  Negative charged surface: 188.708  Volume: 165.75
  Hydrophobic surface: 211.586  Hydrophilic surface: 168.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02400210
NCID-ZINC04748179