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CHEMBLOCK-ZINC04626500

 MMsINC code: MMs00566613
Type: Neutral
Formula: C18H16ClN3O
SMILES:   Clc1ccc(cc1)\C=C\C(O)(Cn1ccnc1)c1cccnc1
InChI:   InChI=1/C18H16ClN3O/c19-17-5-3-15(4-6-17)7-8-18(23,13-22-11-10-21-14-22)16-2-1-9-20-12-16/h1-12,14,23H,13H2/b8-7+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.799 g/mol  logS: -3.19834  SlogP: 4.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190702  Sterimol/B1: 2.25824  Sterimol/B2: 3.24983  Sterimol/B3: 4.46688
  Sterimol/B4: 8.46336  Sterimol/L: 14.9509 
 
 Surface and Volume Properties
  Accessible surface: 555.025  Positive charged surface: 328.288  Negative charged surface: 226.737  Volume: 307.375
  Hydrophobic surface: 486.418  Hydrophilic surface: 68.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.