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IBS-ZINC04837351

 MMsINC code: MMs01900397
Type: Neutral
Formula: C18H15BrN4O
SMILES:   Brc1ccc(cc1)\C=N\Nc1nc(nc(c1)C)-c1ccccc1O
InChI:   InChI=1/C18H15BrN4O/c1-12-10-17(23-20-11-13-6-8-14(19)9-7-13)22-18(21-12)15-4-2-3-5-16(15)24/h2-11,24H,1H3,(H,21,22,23)/b20-11+

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Potential Energy
Epot(MMFF94)=81.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.249 g/mol  logS: -5.94852  SlogP: 4.36612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00406138  Sterimol/B1: 2.14742  Sterimol/B2: 2.3942  Sterimol/B3: 2.51068
  Sterimol/B4: 9.8579  Sterimol/L: 16.2497 
 
 Surface and Volume Properties
  Accessible surface: 609.591  Positive charged surface: 314.607  Negative charged surface: 289.674  Volume: 327.625
  Hydrophobic surface: 515.629  Hydrophilic surface: 93.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.