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IBS-ZINC06760237

 MMsINC code: MMs01970715
Type: Neutral
Formula: C12H14N4O3
SMILES:   Oc1n(ncc1C(OCC)=O)-c1nc(cc(n1)C)C
InChI:   InChI=1/C12H14N4O3/c1-4-19-11(18)9-6-13-16(10(9)17)12-14-7(2)5-8(3)15-12/h5-6,17H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -2.32842  SlogP: 1.16144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118763  Sterimol/B1: 2.38833  Sterimol/B2: 2.58201  Sterimol/B3: 4.15817
  Sterimol/B4: 5.25954  Sterimol/L: 16.2909 
 
 Surface and Volume Properties
  Accessible surface: 515.244  Positive charged surface: 350.263  Negative charged surface: 164.981  Volume: 242.75
  Hydrophobic surface: 378.912  Hydrophilic surface: 136.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.