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ASINEX-ZINC04416005

 MMsINC code: MMs00334980
Type: Neutral
Formula: C7H5N5O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])cc2c1[nH]nc2N
InChI:   InChI=1/C7H5N5O4/c8-7-4-1-3(11(13)14)2-5(12(15)16)6(4)9-10-7/h1-2H,(H3,8,9,10)

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Potential Energy
Epot(MMFF94)=46.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.148 g/mol  logS: -3.2802  SlogP: 0.9615  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85257e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09814  Sterimol/B3: 4.08362
  Sterimol/B4: 6.60061  Sterimol/L: 10.6215 
 
 Surface and Volume Properties
  Accessible surface: 369.063  Positive charged surface: 138.473  Negative charged surface: 224.205  Volume: 163.625
  Hydrophobic surface: 83.157  Hydrophilic surface: 285.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.