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ENAMINE-ZINC05578232

 MMsINC code: MMs01625236
Type: Neutral
Formula: C15H13N8-
SMILES:   n1nn[n-]c1N\N=C(/N=Nc1ccc(cc1)C)\c1ccccc1
InChI:   InChI=1/C15H13N8/c1-11-7-9-13(10-8-11)16-17-14(12-5-3-2-4-6-12)18-19-15-20-22-23-21-15/h2-10H,1H3,(H-,19,20,21,22,23)/q-1/b17-16+,18-14+

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Potential Energy
Epot(MMFF94)=79.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.325 g/mol  logS: -4.27558  SlogP: 2.69482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319161  Sterimol/B1: 2.84974  Sterimol/B2: 3.26957  Sterimol/B3: 5.9634
  Sterimol/B4: 6.5746  Sterimol/L: 16.0894 
 
 Surface and Volume Properties
  Accessible surface: 570.041  Positive charged surface: 253.378  Negative charged surface: 316.663  Volume: 288.75
  Hydrophobic surface: 398.916  Hydrophilic surface: 171.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01625237
ENAMINE-ZINC05578232