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PUBCHEM-ZINC06112384

 MMsINC code: MMs03544525
Type: Neutral
Formula: C10H8N4O2
SMILES:   O=[N+]([O-])\C=C/c1nn(nc1)-c1ccccc1
InChI:   InChI=1/C10H8N4O2/c15-13(16)7-6-9-8-11-14(12-9)10-4-2-1-3-5-10/h1-8H/b7-6-

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Potential Energy
Epot(MMFF94)=75.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.2 g/mol  logS: -2.21881  SlogP: 1.5147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573655  Sterimol/B1: 3.07008  Sterimol/B2: 3.36325  Sterimol/B3: 3.56898
  Sterimol/B4: 4.93339  Sterimol/L: 12.9527 
 
 Surface and Volume Properties
  Accessible surface: 414.986  Positive charged surface: 221.026  Negative charged surface: 193.96  Volume: 193
  Hydrophobic surface: 323.037  Hydrophilic surface: 91.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.