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MAYBRIDGE-ZINC00116239

 MMsINC code: MMs02134319
Type: Neutral
Formula: C11H12N4O
SMILES:   O=C(Nc1ccccc1)Nc1n(ncc1)C
InChI:   InChI=1/C11H12N4O/c1-15-10(7-8-12-15)14-11(16)13-9-5-3-2-4-6-9/h2-8H,1H3,(H2,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -1.89336  SlogP: 2.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231961  Sterimol/B1: 2.33591  Sterimol/B2: 2.37693  Sterimol/B3: 2.86622
  Sterimol/B4: 5.98057  Sterimol/L: 14.0506 
 
 Surface and Volume Properties
  Accessible surface: 435.481  Positive charged surface: 290.959  Negative charged surface: 144.522  Volume: 209.125
  Hydrophobic surface: 362.804  Hydrophilic surface: 72.677
 
 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.