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MAYBRIDGE-ZINC00121465

 MMsINC code: MMs02135375
Type: Neutral
Formula: C13H11N3O2
SMILES:   o1c(nnc1-c1noc(c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C13H11N3O2/c1-8-3-5-10(6-4-8)12-14-15-13(17-12)11-7-9(2)18-16-11/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -5.44003  SlogP: 3.00844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00537388  Sterimol/B1: 2.51225  Sterimol/B2: 2.51371  Sterimol/B3: 3.2646
  Sterimol/B4: 4.37325  Sterimol/L: 16.8052 
 
 Surface and Volume Properties
  Accessible surface: 476.79  Positive charged surface: 240.402  Negative charged surface: 236.387  Volume: 225.125
  Hydrophobic surface: 372.578  Hydrophilic surface: 104.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.