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KEYORGANICS-ZINC01397929

 MMsINC code: MMs02104492
Type: Neutral
Formula: C11H9Cl2N3O3
SMILES:   Clc1cc(Cl)c(OC)cc1-n1nc(nc1C)C(O)=O
InChI:   InChI=1/C11H9Cl2N3O3/c1-5-14-10(11(17)18)15-16(5)8-4-9(19-2)7(13)3-6(8)12/h3-4H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=90.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.117 g/mol  logS: -3.01372  SlogP: 2.58932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932313  Sterimol/B1: 2.18035  Sterimol/B2: 2.19198  Sterimol/B3: 4.67881
  Sterimol/B4: 7.02574  Sterimol/L: 14.2027 
 
 Surface and Volume Properties
  Accessible surface: 477.084  Positive charged surface: 230.7  Negative charged surface: 246.384  Volume: 241.25
  Hydrophobic surface: 336.433  Hydrophilic surface: 140.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02104493
KEYORGANICS-ZINC01397929