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PUBCHEM-ZINC06567456

 MMsINC code: MMs03801440
Type: Neutral
Formula: C12H10ClN5O2
SMILES:   Clc1cc2c([nH]cc2C(=O)CC(O)c2[nH]nnn2)cc1
InChI:   InChI=1/C12H10ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-3,5,11,14,20H,4H2,(H,15,16,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=38.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.698 g/mol  logS: -1.94366  SlogP: 1.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290795  Sterimol/B1: 2.99105  Sterimol/B2: 3.03547  Sterimol/B3: 4.71903
  Sterimol/B4: 4.73419  Sterimol/L: 15.6303 
 
 Surface and Volume Properties
  Accessible surface: 484.202  Positive charged surface: 202.348  Negative charged surface: 241.152  Volume: 240.75
  Hydrophobic surface: 293.682  Hydrophilic surface: 190.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03801441
PUBCHEM-ZINC06567456