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IBS-ZINC02718788

 MMsINC code: MMs01870052
Type: Neutral
Formula: C12H12N4O3
SMILES:   O=C1NC(=NN=C1)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C12H12N4O3/c1-2-19-11(18)8-3-5-9(6-4-8)14-12-15-10(17)7-13-16-12/h3-7H,2H2,1H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.253 g/mol  logS: -3.00729  SlogP: 0.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193916  Sterimol/B1: 2.47891  Sterimol/B2: 3.19563  Sterimol/B3: 3.57574
  Sterimol/B4: 4.20709  Sterimol/L: 17.3788 
 
 Surface and Volume Properties
  Accessible surface: 489.779  Positive charged surface: 311.132  Negative charged surface: 178.647  Volume: 233.625
  Hydrophobic surface: 262.426  Hydrophilic surface: 227.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.