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NCID-ZINC05160184

 MMsINC code: MMs02445165
Type: Neutral
Formula: C9H9N2O2+
SMILES:   O(C(=O)c1ccc([N+]#N)cc1)CC
InChI:   InChI=1/C9H9N2O2/c1-2-13-9(12)7-3-5-8(11-10)6-4-7/h3-6H,2H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=50.6947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.183 g/mol  logS: -2.13444  SlogP: 2.34788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148239  Sterimol/B1: 2.37521  Sterimol/B2: 2.37615  Sterimol/B3: 3.09033
  Sterimol/B4: 4.69461  Sterimol/L: 14.1302 
 
 Surface and Volume Properties
  Accessible surface: 387.995  Positive charged surface: 209.161  Negative charged surface: 178.834  Volume: 168.375
  Hydrophobic surface: 259.415  Hydrophilic surface: 128.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.