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CHEMBRIDGE-ZINC02872087

 MMsINC code: MMs00730426
Type: Neutral
Formula: C15H11BrN4O3
SMILES:   Brc1cc2OCOc2cc1COc1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C15H11BrN4O3/c16-12-6-14-13(22-8-23-14)5-10(12)7-21-11-3-1-9(2-4-11)15-17-19-20-18-15/h1-6H,7-8H2,(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=77.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.182 g/mol  logS: -4.88489  SlogP: 3.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00548514  Sterimol/B1: 2.32857  Sterimol/B2: 2.42022  Sterimol/B3: 2.80867
  Sterimol/B4: 7.28341  Sterimol/L: 18.0302 
 
 Surface and Volume Properties
  Accessible surface: 544.107  Positive charged surface: 247.976  Negative charged surface: 262.795  Volume: 288.625
  Hydrophobic surface: 405.448  Hydrophilic surface: 138.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00730427
CHEMBRIDGE-ZINC02872087