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ENAMINE-ZINC03132188

 MMsINC code: MMs01291021
Type: Neutral
Formula: C14H10BrClN2O3
SMILES:   Brc1cc(ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C
InChI:   InChI=1/C14H10BrClN2O3/c1-8-2-5-13(11(15)6-8)17-14(19)10-7-9(18(20)21)3-4-12(10)16/h2-7H,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.602 g/mol  logS: -6.4437  SlogP: 4.57142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129817  Sterimol/B1: 2.47112  Sterimol/B2: 3.21148  Sterimol/B3: 5.20546
  Sterimol/B4: 5.29152  Sterimol/L: 15.5074 
 
 Surface and Volume Properties
  Accessible surface: 528.122  Positive charged surface: 184.224  Negative charged surface: 343.898  Volume: 275.875
  Hydrophobic surface: 425.656  Hydrophilic surface: 102.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.