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NCID-ZINC01674503

 MMsINC code: MMs02310063
Type: Neutral
Formula: C10H12F2N2O2
SMILES:   FCCN(CCF)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H12F2N2O2/c11-4-6-13(7-5-12)9-2-1-3-10(8-9)14(15)16/h1-3,8H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.214 g/mol  logS: -2.7499  SlogP: 2.3402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114136  Sterimol/B1: 2.45639  Sterimol/B2: 2.49712  Sterimol/B3: 3.6695
  Sterimol/B4: 7.2411  Sterimol/L: 11.8083 
 
 Surface and Volume Properties
  Accessible surface: 412.903  Positive charged surface: 205.026  Negative charged surface: 207.878  Volume: 199.875
  Hydrophobic surface: 242.921  Hydrophilic surface: 169.982
 
 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.