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NIH-ZINC04004886

 MMsINC code: MMs02526818
Type: Neutral
Formula: C23H16ClN5O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C23H16ClN5O2/c1-14-20(21(28-31-14)17-8-2-3-9-18(17)24)22(30)26-16-7-4-6-15(12-16)19-13-29-11-5-10-25-23(29)27-19/h2-13H,1H3,(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.867 g/mol  logS: -7.51748  SlogP: 5.60582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105646  Sterimol/B1: 2.48953  Sterimol/B2: 3.29897  Sterimol/B3: 5.45096
  Sterimol/B4: 9.10568  Sterimol/L: 18.7285 
 
 Surface and Volume Properties
  Accessible surface: 691.093  Positive charged surface: 344.371  Negative charged surface: 346.722  Volume: 383.5
  Hydrophobic surface: 553.433  Hydrophilic surface: 137.66
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.