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PUBCHEM-ZINC03581056

 MMsINC code: MMs03016943
Type: Neutral
Formula: C14H18Cl3N5O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCCCON1C(N=C(N=C1N)N)(C)C
InChI:   InChI=1/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.69 g/mol  logS: -5.49153  SlogP: 3.0284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925852  Sterimol/B1: 2.42651  Sterimol/B2: 4.30777  Sterimol/B3: 5.93854
  Sterimol/B4: 6.8912  Sterimol/L: 17.3039 
 
 Surface and Volume Properties
  Accessible surface: 637.221  Positive charged surface: 332.496  Negative charged surface: 304.725  Volume: 330.875
  Hydrophobic surface: 431.817  Hydrophilic surface: 205.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.