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ENAMINE-ZINC04204927

 MMsINC code: MMs01533464
Type: Neutral
Formula: C9H7BrClN3O2
SMILES:   Brc1cc2NC(=O)Nc2cc1NC(=O)CCl
InChI:   InChI=1/C9H7BrClN3O2/c10-4-1-6-7(14-9(16)13-6)2-5(4)12-8(15)3-11/h1-2H,3H2,(H,12,15)(H2,13,14,16)

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Potential Energy
Epot(MMFF94)=51.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.531 g/mol  logS: -3.66431  SlogP: 2.5838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145195  Sterimol/B1: 2.39088  Sterimol/B2: 2.78669  Sterimol/B3: 3.47377
  Sterimol/B4: 6.21335  Sterimol/L: 13.332 
 
 Surface and Volume Properties
  Accessible surface: 434.295  Positive charged surface: 191.636  Negative charged surface: 242.659  Volume: 211.5
  Hydrophobic surface: 212.795  Hydrophilic surface: 221.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.