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CHEMBLOCK-ZINC02054175

 MMsINC code: MMs00529389
Type: Neutral
Formula: C12H15Cl2N3O2
SMILES:   Clc1c(C)c(C(=O)NC(=O)NCCC)c(Cl)nc1C
InChI:   InChI=1/C12H15Cl2N3O2/c1-4-5-15-12(19)17-11(18)8-6(2)9(13)7(3)16-10(8)14/h4-5H2,1-3H3,(H2,15,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.177 g/mol  logS: -3.28408  SlogP: 2.85464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492993  Sterimol/B1: 2.90084  Sterimol/B2: 4.40792  Sterimol/B3: 4.49201
  Sterimol/B4: 4.92121  Sterimol/L: 16.7138 
 
 Surface and Volume Properties
  Accessible surface: 527.008  Positive charged surface: 283.298  Negative charged surface: 243.71  Volume: 262.125
  Hydrophobic surface: 402.7  Hydrophilic surface: 124.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.