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CHEMBLOCK-ZINC00132813

 MMsINC code: MMs00501056
Type: Neutral
Formula: C8H6N4O2
SMILES:   O=[N+]([O-])c1n[nH]nc1-c1ccccc1
InChI:   InChI=1/C8H6N4O2/c13-12(14)8-7(9-11-10-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=76.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.162 g/mol  logS: -2.83785  SlogP: 1.3799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609745  Sterimol/B1: 2.62919  Sterimol/B2: 2.85473  Sterimol/B3: 3.78233
  Sterimol/B4: 4.31418  Sterimol/L: 10.8533 
 
 Surface and Volume Properties
  Accessible surface: 355.356  Positive charged surface: 162.901  Negative charged surface: 192.455  Volume: 158.375
  Hydrophobic surface: 178.316  Hydrophilic surface: 177.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.