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PUBCHEM-ZINC06118002

 MMsINC code: MMs03547041
Type: Neutral
Formula: C17H10Cl2N2O3
SMILES:   Clc1c(N=Nc2c3c(cc(C(O)=O)c2O)cccc3)cccc1Cl
InChI:   InChI=1/C17H10Cl2N2O3/c18-12-6-3-7-13(14(12)19)20-21-15-10-5-2-1-4-9(10)8-11(16(15)22)17(23)24/h1-8,22H,(H,23,24)/b21-20+

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Potential Energy
Epot(MMFF94)=99.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.184 g/mol  logS: -6.23159  SlogP: 5.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00169873  Sterimol/B1: 2.1159  Sterimol/B2: 2.1596  Sterimol/B3: 2.933
  Sterimol/B4: 8.66927  Sterimol/L: 15.1047 
 
 Surface and Volume Properties
  Accessible surface: 554.56  Positive charged surface: 237.567  Negative charged surface: 305.921  Volume: 300.875
  Hydrophobic surface: 445.086  Hydrophilic surface: 109.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03547042
PUBCHEM-ZINC06118002