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CHEMBLOCK-ZINC04625831

 MMsINC code: MMs00565664
Type: Neutral
Formula: C16H13N8-
SMILES:   n1n(nnc1-c1ccccc1C)Cc1ccc(cc1)-c1nnn[n-]1
InChI:   InChI=1/C16H13N8/c1-11-4-2-3-5-14(11)16-19-23-24(20-16)10-12-6-8-13(9-7-12)15-17-21-22-18-15/h2-9H,10H2,1H3/q-1

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Potential Energy
Epot(MMFF94)=69.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.336 g/mol  logS: -4.81758  SlogP: 1.77242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070227  Sterimol/B1: 2.97046  Sterimol/B2: 3.3194  Sterimol/B3: 4.73891
  Sterimol/B4: 6.48002  Sterimol/L: 16.8741 
 
 Surface and Volume Properties
  Accessible surface: 558.306  Positive charged surface: 258.671  Negative charged surface: 299.635  Volume: 292.375
  Hydrophobic surface: 377.548  Hydrophilic surface: 180.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  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


MMs00565665
CHEMBLOCK-ZINC04625831