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ASINEX-ZINC04998452

MMsINC code: MMs00427675

Type: Neutral
Formula: C16H14N4O2
SMILES:   o1nc(nc1C(NC(=O)c1cccnc1)C)-c1ccccc1
InChI:   InChI=1/C16H14N4O2/c1-11(18-15(21)13-8-5-9-17-10-13)16-19-14(20-22-16)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.7037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -4.16683  SlogP: 2.7181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584189  Sterimol/B1: 2.18085  Sterimol/B2: 2.46909  Sterimol/B3: 5.05474
  Sterimol/B4: 6.6695  Sterimol/L: 17.8662 
 
 Surface and Volume Properties
  Accessible surface: 546.394  Positive charged surface: 322.488  Negative charged surface: 223.906  Volume: 277.5
  Hydrophobic surface: 424.173  Hydrophilic surface: 122.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.