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KEYORGANICS-ZINC02555689

 MMsINC code: MMs02110614
Type: Neutral
Formula: C10H7Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1-n1nc(nc1C)C(O)=O
InChI:   InChI=1/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-2-6(11)4-7(8)12/h2-4H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=72.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.091 g/mol  logS: -2.96334  SlogP: 2.58072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627932  Sterimol/B1: 2.07342  Sterimol/B2: 2.67525  Sterimol/B3: 3.57286
  Sterimol/B4: 6.959  Sterimol/L: 14.5499 
 
 Surface and Volume Properties
  Accessible surface: 443.627  Positive charged surface: 175.891  Negative charged surface: 267.736  Volume: 213.625
  Hydrophobic surface: 304.402  Hydrophilic surface: 139.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02110615
KEYORGANICS-ZINC02555689