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CHEMDIV-ZINC00066800

 MMsINC code: MMs00830387
Type: Neutral
Formula: C16H14N8O
SMILES:   O=C(Nc1ncccc1)C=1C(n2nnnc2NC=1C)c1cccnc1
InChI:   InChI=1/C16H14N8O/c1-10-13(15(25)20-12-6-2-3-8-18-12)14(11-5-4-7-17-9-11)24-16(19-10)21-22-23-24/h2-9,14H,1H3,(H,18,20,25)(H,19,21,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.343 g/mol  logS: -1.92414  SlogP: 1.4862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160631  Sterimol/B1: 2.4269  Sterimol/B2: 2.77506  Sterimol/B3: 4.73014
  Sterimol/B4: 9.07502  Sterimol/L: 14.9919 
 
 Surface and Volume Properties
  Accessible surface: 545.474  Positive charged surface: 311.832  Negative charged surface: 199.75  Volume: 296.5
  Hydrophobic surface: 410.612  Hydrophilic surface: 134.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.