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CHEMSTAR-ZINC04112925

 MMsINC code: MMs01105641
Type: Neutral
Formula: C18H15ClN6O2
SMILES:   Clc1ccccc1N=Nc1cc(\C=N\NC(=O)c2[nH]nc(c2)C)c(O)cc1
InChI:   InChI=1/C18H15ClN6O2/c1-11-8-16(24-21-11)18(27)25-20-10-12-9-13(6-7-17(12)26)22-23-15-5-3-2-4-14(15)19/h2-10,26H,1H3,(H,21,24)(H,25,27)/b20-10+,23-22+

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Potential Energy
Epot(MMFF94)=103.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.811 g/mol  logS: -4.70564  SlogP: 4.25642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00152654  Sterimol/B1: 2.14551  Sterimol/B2: 2.51238  Sterimol/B3: 4.09867
  Sterimol/B4: 5.92258  Sterimol/L: 22.4033 
 
 Surface and Volume Properties
  Accessible surface: 662.853  Positive charged surface: 351.94  Negative charged surface: 310.913  Volume: 339.125
  Hydrophobic surface: 494.048  Hydrophilic surface: 168.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.