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OAKWOOD-ZINC04294367

 MMsINC code: MMs02551954
Type: Neutral
Formula: C12H11Br2N3O2
SMILES:   Brc1cc(Br)cc2c1ncnc2NCCCC(O)=O
InChI:   InChI=1/C12H11Br2N3O2/c13-7-4-8-11(9(14)5-7)16-6-17-12(8)15-3-1-2-10(18)19/h4-6H,1-3H2,(H,18,19)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=25.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.047 g/mol  logS: -4.50245  SlogP: 3.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118118  Sterimol/B1: 2.37426  Sterimol/B2: 2.37609  Sterimol/B3: 4.64415
  Sterimol/B4: 6.64635  Sterimol/L: 16.7825 
 
 Surface and Volume Properties
  Accessible surface: 532.01  Positive charged surface: 249.4  Negative charged surface: 277.075  Volume: 273.625
  Hydrophobic surface: 361.81  Hydrophilic surface: 170.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02551955
OAKWOOD-ZINC04294367