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OTAVA-ZINC00938782

 MMsINC code: MMs02556588
Type: Neutral
Formula: C12H13ClN5+
SMILES:   Cl\C(=C\C(\Nc1ncnc2[nH+]c[nH]c12)=C/C=C)\C
InChI:   InChI=1/C12H12ClN5/c1-3-4-9(5-8(2)13)18-12-10-11(15-6-14-10)16-7-17-12/h3-7H,1H2,2H3,(H2,14,15,16,17,18)/p+1/b8-5-,9-4-

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Potential Energy
Epot(MMFF94)=25.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.724 g/mol  logS: -4.28033  SlogP: 2.5053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038826  Sterimol/B1: 2.14307  Sterimol/B2: 3.14256  Sterimol/B3: 3.8561
  Sterimol/B4: 9.31718  Sterimol/L: 12.6159 
 
 Surface and Volume Properties
  Accessible surface: 496.06  Positive charged surface: 323.291  Negative charged surface: 172.769  Volume: 245.5
  Hydrophobic surface: 285.859  Hydrophilic surface: 210.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02556589
OTAVA-ZINC00938782