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PUBCHEM-ZINC00710822

 MMsINC code: MMs02731940
Type: Neutral
Formula: C14H9BrClN3O4
SMILES:   Brc1cc(\C=N\NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(O)cc1
InChI:   InChI=1/C14H9BrClN3O4/c15-9-1-4-13(20)8(5-9)7-17-18-14(21)11-6-10(19(22)23)2-3-12(11)16/h1-7,20H,(H,18,21)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.6 g/mol  logS: -5.79111  SlogP: 3.4802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00117838  Sterimol/B1: 2.15839  Sterimol/B2: 2.17929  Sterimol/B3: 5.16198
  Sterimol/B4: 5.29262  Sterimol/L: 16.999 
 
 Surface and Volume Properties
  Accessible surface: 567.513  Positive charged surface: 211.351  Negative charged surface: 356.163  Volume: 292.5
  Hydrophobic surface: 390.907  Hydrophilic surface: 176.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.