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ASINEX-ZINC00705215

 MMsINC code: MMs00149371
Type: Neutral
Formula: C17H13BrN2O4
SMILES:   Brc1cc(\C=N\N2C(=O)c3c(cccc3)C2=O)c(OC)cc1OC
InChI:   InChI=1/C17H13BrN2O4/c1-23-14-8-15(24-2)13(18)7-10(14)9-19-20-16(21)11-5-3-4-6-12(11)17(20)22/h3-9H,1-2H3/b19-9+

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Potential Energy
Epot(MMFF94)=124.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.205 g/mol  logS: -5.13302  SlogP: 3.0964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00487427  Sterimol/B1: 2.34212  Sterimol/B2: 2.35325  Sterimol/B3: 2.5326
  Sterimol/B4: 8.5629  Sterimol/L: 17.8763 
 
 Surface and Volume Properties
  Accessible surface: 589.11  Positive charged surface: 344.75  Negative charged surface: 244.36  Volume: 312.125
  Hydrophobic surface: 482.785  Hydrophilic surface: 106.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.