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CHEMBRIDGE-ZINC00164423

 MMsINC code: MMs00592639
Type: Neutral
Formula: C11H13N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1c[nH]nc1N
InChI:   InChI=1/C11H13N3O2/c1-15-9-4-3-7(5-10(9)16-2)8-6-13-14-11(8)12/h3-6H,1-2H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -2.3802  SlogP: 1.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839895  Sterimol/B1: 2.52194  Sterimol/B2: 2.8173  Sterimol/B3: 3.50367
  Sterimol/B4: 7.13051  Sterimol/L: 12.9557 
 
 Surface and Volume Properties
  Accessible surface: 437.809  Positive charged surface: 327.012  Negative charged surface: 110.796  Volume: 210
  Hydrophobic surface: 267.858  Hydrophilic surface: 169.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.