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PUBCHEM-ZINC01701009

 MMsINC code: MMs02818780
Type: Neutral
Formula: C13H10N8O2
SMILES:   O=C1N=C(Nc2ncc(nc12)\C=N\c1cncnc1)NC(=O)C
InChI:   InChI=1/C13H10N8O2/c1-7(22)18-13-20-11-10(12(23)21-13)19-9(5-17-11)4-16-8-2-14-6-15-3-8/h2-6H,1H3,(H2,17,18,20,21,22,23)/b16-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.277 g/mol  logS: -1.35576  SlogP: 0.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105527  Sterimol/B1: 2.79525  Sterimol/B2: 2.84675  Sterimol/B3: 3.43278
  Sterimol/B4: 5.18653  Sterimol/L: 19.0392 
 
 Surface and Volume Properties
  Accessible surface: 526.966  Positive charged surface: 377.396  Negative charged surface: 149.57  Volume: 262.75
  Hydrophobic surface: 248.516  Hydrophilic surface: 278.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.