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MDPI-ZINC03847688

 MMsINC code: MMs02181203
Type: Neutral
Formula: C9H8N2O2
SMILES:   O=[N+]([O-])c1ccccc1C(C#N)C
InChI:   InChI=1/C9H8N2O2/c1-7(6-10)8-4-2-3-5-9(8)11(12)13/h2-5,7H,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=58.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -2.78928  SlogP: 2.22188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182848  Sterimol/B1: 2.3631  Sterimol/B2: 3.93877  Sterimol/B3: 5.23765
  Sterimol/B4: 5.29374  Sterimol/L: 9.99139 
 
 Surface and Volume Properties
  Accessible surface: 354.409  Positive charged surface: 155.866  Negative charged surface: 198.544  Volume: 164.125
  Hydrophobic surface: 194.9  Hydrophilic surface: 159.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.