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ASINEX-ZINC00811279

 MMsINC code: MMs00175478
Type: Neutral
Formula: C12H10BrN5O3
SMILES:   Brc1c(n[nH]c1C(=O)N\N=C\c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H10BrN5O3/c1-7-10(13)11(16-15-7)12(19)17-14-6-8-2-4-9(5-3-8)18(20)21/h2-6H,1H3,(H,15,16)(H,17,19)/b14-6+

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Potential Energy
Epot(MMFF94)=81.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.148 g/mol  logS: -4.32112  SlogP: 2.15272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228989  Sterimol/B1: 2.1678  Sterimol/B2: 2.51191  Sterimol/B3: 4.27872
  Sterimol/B4: 4.54945  Sterimol/L: 18.5895 
 
 Surface and Volume Properties
  Accessible surface: 539.187  Positive charged surface: 231.79  Negative charged surface: 307.397  Volume: 268.875
  Hydrophobic surface: 325.948  Hydrophilic surface: 213.239
 
 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.