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NCID-ZINC01598041

 MMsINC code: MMs02251749
Type: Neutral
Formula: C11H15Cl2N5O2
SMILES:   ClCCNC(=O)Nc1nc(NC(=O)NCCCl)ccc1
InChI:   InChI=1/C11H15Cl2N5O2/c12-4-6-14-10(19)17-8-2-1-3-9(16-8)18-11(20)15-7-5-13/h1-3H,4-7H2,(H4,14,15,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.15623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.18 g/mol  logS: -2.36644  SlogP: 1.8022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172367  Sterimol/B1: 2.52313  Sterimol/B2: 2.56005  Sterimol/B3: 2.56573
  Sterimol/B4: 10.7153  Sterimol/L: 13.9714 
 
 Surface and Volume Properties
  Accessible surface: 565.683  Positive charged surface: 340.548  Negative charged surface: 225.135  Volume: 274.25
  Hydrophobic surface: 279.682  Hydrophilic surface: 286.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.