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KEYORGANICS-ZINC03883127

 MMsINC code: MMs02113890
Type: Neutral
Formula: C10H12N2O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1
InChI:   InChI=1/C10H12N2O2/c13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11/h3-6H,1-2,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -2.6549  SlogP: 2.195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541212  Sterimol/B1: 2.29478  Sterimol/B2: 2.4282  Sterimol/B3: 3.68503
  Sterimol/B4: 4.84758  Sterimol/L: 12.1936 
 
 Surface and Volume Properties
  Accessible surface: 385.385  Positive charged surface: 221.402  Negative charged surface: 163.983  Volume: 179.5
  Hydrophobic surface: 286.404  Hydrophilic surface: 98.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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.