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ENAMINE-ZINC05021456

 MMsINC code: MMs01577087
Type: Neutral
Formula: C16H13Cl2N5O3
SMILES:   Clc1cc(Cl)ccc1NC(=O)COC(=O)c1nc2n(n1)C(=CC(=N2)C)C
InChI:   InChI=1/C16H13Cl2N5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-12-4-3-10(17)6-11(12)18/h3-6H,7H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.218 g/mol  logS: -5.34826  SlogP: 3.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109528  Sterimol/B1: 2.21761  Sterimol/B2: 2.96196  Sterimol/B3: 2.99572
  Sterimol/B4: 7.62454  Sterimol/L: 19.4357 
 
 Surface and Volume Properties
  Accessible surface: 643.471  Positive charged surface: 305.958  Negative charged surface: 337.513  Volume: 324.25
  Hydrophobic surface: 476.321  Hydrophilic surface: 167.15
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.