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MAYBRIDGE-ZINC01033370

 MMsINC code: MMs02150244
Type: Neutral
Formula: C24H16ClN5O3
SMILES:   Clc1cc2ncnc(Oc3ncc(NC(=O)c4c(noc4C)-c4ccccc4)cc3)c2cc1
InChI:   InChI=1/C24H16ClN5O3/c1-14-21(22(30-33-14)15-5-3-2-4-6-15)23(31)29-17-8-10-20(26-12-17)32-24-18-9-7-16(25)11-19(18)27-13-28-24/h2-13H,1H3,(H,29,31)

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Potential Energy
Epot(MMFF94)=130.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.877 g/mol  logS: -7.34071  SlogP: 5.68622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420867  Sterimol/B1: 2.19734  Sterimol/B2: 3.36722  Sterimol/B3: 4.08896
  Sterimol/B4: 10.2418  Sterimol/L: 20.6254 
 
 Surface and Volume Properties
  Accessible surface: 718.704  Positive charged surface: 369.748  Negative charged surface: 343.748  Volume: 402.75
  Hydrophobic surface: 577.627  Hydrophilic surface: 141.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.