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PUBCHEM-ZINC05218342

 MMsINC code: MMs03224771
Type: Neutral
Formula: C11H12N4O2
SMILES:   O=[N+]([O-])c1cnn(c1NC)-c1ccc(cc1)C
InChI:   InChI=1/C11H12N4O2/c1-8-3-5-9(6-4-8)14-11(12-2)10(7-13-14)15(16)17/h3-7,12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -2.91066  SlogP: 2.13062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698579  Sterimol/B1: 2.88433  Sterimol/B2: 3.47521  Sterimol/B3: 4.28008
  Sterimol/B4: 4.39674  Sterimol/L: 13.8768 
 
 Surface and Volume Properties
  Accessible surface: 433.891  Positive charged surface: 255.311  Negative charged surface: 178.58  Volume: 213.25
  Hydrophobic surface: 327.639  Hydrophilic surface: 106.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.