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CHEMBLOCK-ZINC04033148

 MMsINC code: MMs00541724
Type: Neutral
Formula: C20H15ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(ccc1OC)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C20H15ClN4O2/c1-27-18-8-5-14(17-12-25-10-2-9-22-20(25)24-17)11-16(18)23-19(26)13-3-6-15(21)7-4-13/h2-12H,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.819 g/mol  logS: -6.21294  SlogP: 4.651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106025  Sterimol/B1: 1.9911  Sterimol/B2: 2.55869  Sterimol/B3: 2.79787
  Sterimol/B4: 10.5229  Sterimol/L: 18.9364 
 
 Surface and Volume Properties
  Accessible surface: 639.978  Positive charged surface: 355.548  Negative charged surface: 284.429  Volume: 340.375
  Hydrophobic surface: 512.243  Hydrophilic surface: 127.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.