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CHEMBLOCK-ZINC04457920

 MMsINC code: MMs00551901
Type: Neutral
Formula: C13H14N8
SMILES:   [nH]1nc(-c2ccccc2)c(c1)\C=N/Nc1nnc(n1N)C
InChI:   InChI=1/C13H14N8/c1-9-17-20-13(21(9)14)19-16-8-11-7-15-18-12(11)10-5-3-2-4-6-10/h2-8H,14H2,1H3,(H,15,18)(H,19,20)/b16-8-

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Potential Energy
Epot(MMFF94)=102.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.311 g/mol  logS: -3.01059  SlogP: 1.13642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423401  Sterimol/B1: 2.98775  Sterimol/B2: 3.45406  Sterimol/B3: 3.65273
  Sterimol/B4: 5.20112  Sterimol/L: 16.7632 
 
 Surface and Volume Properties
  Accessible surface: 520.935  Positive charged surface: 304.259  Negative charged surface: 216.676  Volume: 262.25
  Hydrophobic surface: 293.529  Hydrophilic surface: 227.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.