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PUBCHEM-ZINC06567456

 MMsINC code: MMs03801441
Type: Ionized
Formula: C12H9ClN5O2-
SMILES:   Clc1cc2c([nH]cc2C(=O)CC(O)c2nnn[n-]2)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/h1-3,5,11,20H,4H2,(H2,14,15,16,17,18,19)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.69 g/mol  logS: -1.96805  SlogP: 1.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360544  Sterimol/B1: 3.13057  Sterimol/B2: 3.42397  Sterimol/B3: 4.72218
  Sterimol/B4: 4.7318  Sterimol/L: 15.6093 
 
 Surface and Volume Properties
  Accessible surface: 481.511  Positive charged surface: 171.874  Negative charged surface: 304.429  Volume: 241
  Hydrophobic surface: 251.255  Hydrophilic surface: 230.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03801440
PUBCHEM-ZINC06567456