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CHEMDIV-ZINC06786247

 MMsINC code: MMs01023660
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1cc2nc(-n3nc(cc3C)C)c(nc2cc1)Nc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C21H18ClN5O2/c1-12-9-13(2)27(26-12)21-20(24-17-8-5-15(22)11-18(17)25-21)23-16-6-3-14(4-7-16)10-19(28)29/h3-9,11H,10H2,1-2H3,(H,23,24)(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -4.47277  SlogP: 4.45641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299329  Sterimol/B1: 1.969  Sterimol/B2: 2.92584  Sterimol/B3: 3.32678
  Sterimol/B4: 13.1082  Sterimol/L: 16.8425 
 
 Surface and Volume Properties
  Accessible surface: 665.19  Positive charged surface: 373.473  Negative charged surface: 291.716  Volume: 367.375
  Hydrophobic surface: 519.752  Hydrophilic surface: 145.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01023661
CHEMDIV-ZINC06786247