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PUBCHEM-ZINC00188114

MMsINC code: MMs02637703

Type: Neutral
Formula: C12H12N6O2
SMILES:   O=C(Nc1nc(nc(n1)NC(=O)C)-c1ncccc1)C
InChI:   InChI=1/C12H12N6O2/c1-7(19)14-11-16-10(9-5-3-4-6-13-9)17-12(18-11)15-8(2)20/h3-6H,1-2H3,(H2,14,15,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-1.82592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.268 g/mol  logS: -3.4689  SlogP: 0.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849293  Sterimol/B1: 2.06554  Sterimol/B2: 2.37515  Sterimol/B3: 2.37655
  Sterimol/B4: 9.59426  Sterimol/L: 14.2252 
 
 Surface and Volume Properties
  Accessible surface: 496.116  Positive charged surface: 334.72  Negative charged surface: 161.395  Volume: 246.375
  Hydrophobic surface: 334.164  Hydrophilic surface: 161.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.