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ASINEX-ZINC00818663

 MMsINC code: MMs00180013
Type: Neutral
Formula: C15H13BrN4O2
SMILES:   Brc1cc(ccc1OC)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C15H13BrN4O2/c1-7-12-13(8-3-4-11(21-2)10(16)5-8)9(6-17)14(18)22-15(12)20-19-7/h3-5,13H,18H2,1-2H3,(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=73.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.199 g/mol  logS: -4.48891  SlogP: 2.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188795  Sterimol/B1: 2.48106  Sterimol/B2: 3.72258  Sterimol/B3: 6.12334
  Sterimol/B4: 8.30586  Sterimol/L: 13.0773 
 
 Surface and Volume Properties
  Accessible surface: 531.59  Positive charged surface: 289.48  Negative charged surface: 242.111  Volume: 288.75
  Hydrophobic surface: 348.248  Hydrophilic surface: 183.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.