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IFLAB-ZINC04479107

 MMsINC code: MMs02052586
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)Nc2cc(ccc2)C)C3=O)ccc1
InChI:   InChI=1/C20H16ClN5O2/c1-13-4-2-6-15(8-13)24-18(27)11-25-12-22-19-17(20(25)28)10-23-26(19)16-7-3-5-14(21)9-16/h2-10,12H,11H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -5.65155  SlogP: 3.58842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603277  Sterimol/B1: 3.8259  Sterimol/B2: 4.74664  Sterimol/B3: 4.92913
  Sterimol/B4: 6.44289  Sterimol/L: 19.8244 
 
 Surface and Volume Properties
  Accessible surface: 651.603  Positive charged surface: 351.02  Negative charged surface: 300.583  Volume: 353.625
  Hydrophobic surface: 534.246  Hydrophilic surface: 117.357
 
 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.