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CHEMBRIDGE-ZINC00431590

 MMsINC code: MMs00612670
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-10-2-4-11(5-3-10)9-17-18-15(20)13-8-12(16)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/b17-9+

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Potential Energy
Epot(MMFF94)=85.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.74051  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00320857  Sterimol/B1: 2.18686  Sterimol/B2: 2.51021  Sterimol/B3: 3.80264
  Sterimol/B4: 5.9508  Sterimol/L: 17.4841 
 
 Surface and Volume Properties
  Accessible surface: 549.899  Positive charged surface: 267.772  Negative charged surface: 282.127  Volume: 277.25
  Hydrophobic surface: 435.751  Hydrophilic surface: 114.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.