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NCID-ZINC04946459

 MMsINC code: MMs02418119
Type: Ionized
Formula: C11H10BrClN3O4-
SMILES:   Brc1c2c(ncnc2Cl)n(c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H10BrClN3O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-18H,2H2/q-1/t5-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=49.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.575 g/mol  logS: -3.48076  SlogP: 0.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133406  Sterimol/B1: 3.41524  Sterimol/B2: 4.05887  Sterimol/B3: 4.22556
  Sterimol/B4: 5.86162  Sterimol/L: 13.9128 
 
 Surface and Volume Properties
  Accessible surface: 488.329  Positive charged surface: 227.916  Negative charged surface: 255.21  Volume: 255.75
  Hydrophobic surface: 297.71  Hydrophilic surface: 190.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02418118
NCID-ZINC04946459