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NANOSIN-ZINC04420319

 MMsINC code: MMs02206517
Type: Neutral
Formula: C17H11BrN2O4
SMILES:   Brc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1ccccc1C(O)=O
InChI:   InChI=1/C17H11BrN2O4/c18-11-7-5-10(6-8-11)15-20-14(17(23)24-15)9-19-13-4-2-1-3-12(13)16(21)22/h1-9,19H,(H,21,22)/b14-9-

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Potential Energy
Epot(MMFF94)=92.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.189 g/mol  logS: -5.70645  SlogP: 3.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000713677  Sterimol/B1: 2.21157  Sterimol/B2: 2.22294  Sterimol/B3: 5.55949
  Sterimol/B4: 5.75326  Sterimol/L: 18.0967 
 
 Surface and Volume Properties
  Accessible surface: 582.381  Positive charged surface: 257.651  Negative charged surface: 324.73  Volume: 305.125
  Hydrophobic surface: 410.762  Hydrophilic surface: 171.619
 
 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


MMs02206518
NANOSIN-ZINC04420319