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ASINEX-ZINC04086010

 MMsINC code: MMs00302330
Type: Neutral
Formula: C15H12N6O2
SMILES:   O=[N+]([O-])c1cc(N=Nc2c(n[nH]c2N)-c2ccccc2)ccc1
InChI:   InChI=1/C15H12N6O2/c16-15-14(13(18-20-15)10-5-2-1-3-6-10)19-17-11-7-4-8-12(9-11)21(22)23/h1-9H,(H3,16,18,20)/b19-17+

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Potential Energy
Epot(MMFF94)=102.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.301 g/mol  logS: -4.93127  SlogP: 3.9825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169063  Sterimol/B1: 2.44516  Sterimol/B2: 2.73962  Sterimol/B3: 2.78873
  Sterimol/B4: 8.34334  Sterimol/L: 16.0333 
 
 Surface and Volume Properties
  Accessible surface: 531.969  Positive charged surface: 254.365  Negative charged surface: 277.604  Volume: 274.75
  Hydrophobic surface: 344.263  Hydrophilic surface: 187.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.