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CHEMDIV-ZINC04961901

 MMsINC code: MMs00974760
Type: Neutral
Formula: C18H13ClN4O
SMILES:   Clc1cc(ccc1)C(=O)n1nc(N)c2cc3c(nc12)cc(cc3)C
InChI:   InChI=1/C18H13ClN4O/c1-10-5-6-11-9-14-16(20)22-23(17(14)21-15(11)7-10)18(24)12-3-2-4-13(19)8-12/h2-9H,1H3,(H2,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.782 g/mol  logS: -6.78277  SlogP: 3.81702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00294214  Sterimol/B1: 2.17865  Sterimol/B2: 2.51194  Sterimol/B3: 2.553
  Sterimol/B4: 7.68415  Sterimol/L: 16.8915 
 
 Surface and Volume Properties
  Accessible surface: 558.781  Positive charged surface: 282.038  Negative charged surface: 266.255  Volume: 300.375
  Hydrophobic surface: 432.603  Hydrophilic surface: 126.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.