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IBS-ZINC02320985

 MMsINC code: MMs01831700
Type: Neutral
Formula: C13H9BrN4O4
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C13H9BrN4O4/c14-10-4-9(6-15-7-10)13(20)17-16-5-8-1-2-12(19)11(3-8)18(21)22/h1-7,19H,(H,17,20)/b16-5-

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Potential Energy
Epot(MMFF94)=130.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.143 g/mol  logS: -3.79868  SlogP: 2.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321422  Sterimol/B1: 2.19019  Sterimol/B2: 3.66548  Sterimol/B3: 4.40093
  Sterimol/B4: 4.76506  Sterimol/L: 16.845 
 
 Surface and Volume Properties
  Accessible surface: 522.267  Positive charged surface: 230.785  Negative charged surface: 291.482  Volume: 271
  Hydrophobic surface: 304.744  Hydrophilic surface: 217.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.