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CHEMSTAR-ZINC04524942

 MMsINC code: MMs01114826
Type: Tautomer
Formula: C18H18ClN5O4
SMILES:   Clc1ccc(nc1)NC(=O)\C=C(\NNC(=O)C(=O)Nc1ccc(OC)cc1)/C
InChI:   InChI=1/C18H18ClN5O4/c1-11(9-16(25)22-15-8-3-12(19)10-20-15)23-24-18(27)17(26)21-13-4-6-14(28-2)7-5-13/h3-10,23H,1-2H3,(H,21,26)(H,24,27)(H,20,22,25)/b11-9+

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Potential Energy
Epot(MMFF94)=133.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.826 g/mol  logS: -3.86978  SlogP: 1.8454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109103  Sterimol/B1: 2.41551  Sterimol/B2: 3.04726  Sterimol/B3: 3.11036
  Sterimol/B4: 8.79075  Sterimol/L: 23.0409 
 
 Surface and Volume Properties
  Accessible surface: 691.556  Positive charged surface: 400.68  Negative charged surface: 290.876  Volume: 355.5
  Hydrophobic surface: 515.464  Hydrophilic surface: 176.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01114825
CHEMSTAR-ZINC04524942