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NCID-ZINC04706544

 MMsINC code: MMs02395088
Type: Neutral
Formula: C11H9NO2
SMILES:   O=C(NO)c1c2c(ccc1)cccc2
InChI:   InChI=1/C11H9NO2/c13-11(12-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -3.31827  SlogP: 1.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00049815  Sterimol/B1: 2.097  Sterimol/B2: 2.16666  Sterimol/B3: 3.4916
  Sterimol/B4: 6.01893  Sterimol/L: 12.1433 
 
 Surface and Volume Properties
  Accessible surface: 375.303  Positive charged surface: 187.874  Negative charged surface: 176.358  Volume: 175.75
  Hydrophobic surface: 258.732  Hydrophilic surface: 116.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.