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NCID-ZINC01764315

 MMsINC code: MMs02368939
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=[N+]([O-])c1cc(cc(N)c1)C(C)(C)C
InChI:   InChI=1/C10H14N2O2/c1-10(2,3)7-4-8(11)6-9(5-7)12(13)14/h4-6H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -3.91557  SlogP: 2.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136273  Sterimol/B1: 2.37506  Sterimol/B2: 3.93927  Sterimol/B3: 4.87418
  Sterimol/B4: 5.96213  Sterimol/L: 10.508 
 
 Surface and Volume Properties
  Accessible surface: 394.052  Positive charged surface: 218.501  Negative charged surface: 175.551  Volume: 190.125
  Hydrophobic surface: 197.82  Hydrophilic surface: 196.232
 
 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.