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NCID-ZINC05487541

 MMsINC code: MMs02465668
Type: Neutral
Formula: C12H16N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1N)C1CCCCC1
InChI:   InChI=1/C12H16N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h6-9H,1-5,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -4.84397  SlogP: 3.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109619  Sterimol/B1: 2.88298  Sterimol/B2: 3.55624  Sterimol/B3: 3.70126
  Sterimol/B4: 5.87765  Sterimol/L: 13.016 
 
 Surface and Volume Properties
  Accessible surface: 426.441  Positive charged surface: 267.947  Negative charged surface: 158.494  Volume: 214.375
  Hydrophobic surface: 298.944  Hydrophilic surface: 127.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.