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CHEMBRIDGE-ZINC02869309

 MMsINC code: MMs00730007
Type: Neutral
Formula: C18H15BrN4O
SMILES:   Brc1cc(ccc1)C=1Nc2n(ncn2)C(C=1)c1ccc(OC)cc1
InChI:   InChI=1/C18H15BrN4O/c1-24-15-7-5-12(6-8-15)17-10-16(13-3-2-4-14(19)9-13)22-18-20-11-21-23(17)18/h2-11,17H,1H3,(H,20,21,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=93.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.249 g/mol  logS: -5.67237  SlogP: 4.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166479  Sterimol/B1: 2.16775  Sterimol/B2: 3.43142  Sterimol/B3: 5.81189
  Sterimol/B4: 9.07586  Sterimol/L: 14.8696 
 
 Surface and Volume Properties
  Accessible surface: 592.476  Positive charged surface: 327.388  Negative charged surface: 265.088  Volume: 321.875
  Hydrophobic surface: 476.086  Hydrophilic surface: 116.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.