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IBS-ZINC04906243

 MMsINC code: MMs01907245
Type: Neutral
Formula: C13H8BrClN4O4
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChI:   InChI=1/C13H8BrClN4O4/c14-9-1-8(4-16-6-9)13(21)18-17-5-7-2-10(15)3-11(12(7)20)19(22)23/h1-6,20H,(H,18,21)/b17-5-

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Potential Energy
Epot(MMFF94)=130.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.588 g/mol  logS: -4.53297  SlogP: 2.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344728  Sterimol/B1: 2.95713  Sterimol/B2: 3.84366  Sterimol/B3: 4.54661
  Sterimol/B4: 4.66987  Sterimol/L: 16.7918 
 
 Surface and Volume Properties
  Accessible surface: 536.17  Positive charged surface: 203.589  Negative charged surface: 332.581  Volume: 285.625
  Hydrophobic surface: 328.205  Hydrophilic surface: 207.965
 
 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.