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MAYBRIDGE-ZINC01046965

 MMsINC code: MMs02156671
Type: Neutral
Formula: C15H13Cl2N5O
SMILES:   Clc1cc(ccc1Cl)-c1[nH]nc(c1)C1=C(N)C(=O)N(N=C1C)C
InChI:   InChI=1/C15H13Cl2N5O/c1-7-13(14(18)15(23)22(2)21-7)12-6-11(19-20-12)8-3-4-9(16)10(17)5-8/h3-6H,18H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=105.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.209 g/mol  logS: -4.8443  SlogP: 2.9012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599171  Sterimol/B1: 2.22915  Sterimol/B2: 3.15933  Sterimol/B3: 4.16409
  Sterimol/B4: 7.30362  Sterimol/L: 17.4459 
 
 Surface and Volume Properties
  Accessible surface: 561.326  Positive charged surface: 292.662  Negative charged surface: 268.664  Volume: 296.5
  Hydrophobic surface: 407.263  Hydrophilic surface: 154.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.