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ASINEX-ZINC03897274

 MMsINC code: MMs00292474
Type: Neutral
Formula: C14H10BrNO3
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCO)C(=O)c3ccc2
InChI:   InChI=1/C14H10BrNO3/c15-11-5-4-10-12-8(11)2-1-3-9(12)13(18)16(6-7-17)14(10)19/h1-5,17H,6-7H2

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Potential Energy
Epot(MMFF94)=54.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.142 g/mol  logS: -4.70046  SlogP: 2.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614759  Sterimol/B1: 2.51869  Sterimol/B2: 3.04512  Sterimol/B3: 3.19167
  Sterimol/B4: 7.24802  Sterimol/L: 13.5745 
 
 Surface and Volume Properties
  Accessible surface: 455.958  Positive charged surface: 229.424  Negative charged surface: 215.463  Volume: 245.5
  Hydrophobic surface: 354.549  Hydrophilic surface: 101.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.