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ENAMINE-ZINC06541023

 MMsINC code: MMs01669185
Type: Neutral
Formula: C18H17BrN4O2
SMILES:   Brc1ccc(OCC(=O)NC(C)c2ccc(-n3ncnc3)cc2)cc1
InChI:   InChI=1/C18H17BrN4O2/c1-13(14-2-6-16(7-3-14)23-12-20-11-21-23)22-18(24)10-25-17-8-4-15(19)5-9-17/h2-9,11-13H,10H2,1H3,(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=88.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.264 g/mol  logS: -5.1097  SlogP: 3.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366061  Sterimol/B1: 2.19826  Sterimol/B2: 2.38243  Sterimol/B3: 4.51088
  Sterimol/B4: 7.46798  Sterimol/L: 21.1908 
 
 Surface and Volume Properties
  Accessible surface: 647.496  Positive charged surface: 340.209  Negative charged surface: 307.287  Volume: 339.625
  Hydrophobic surface: 505.522  Hydrophilic surface: 141.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.