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NCID-ZINC05801322

 MMsINC code: MMs02497861
Type: Tautomer
Formula: C10H15Cl3N4O3
SMILES:   ClC(Cl)(Cl)C(=O)\C=C/NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C10H15Cl3N4O3/c11-10(12,13)7(18)3-5-16-6(8(19)20)2-1-4-17-9(14)15/h3,5-6,16H,1-2,4H2,(H,19,20)(H4,14,15,17)/b5-3-/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.614 g/mol  logS: -3.08908  SlogP: 1.16537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0875641  Sterimol/B1: 3.59759  Sterimol/B2: 4.28425  Sterimol/B3: 5.0346
  Sterimol/B4: 7.22863  Sterimol/L: 15.5792 
 
 Surface and Volume Properties
  Accessible surface: 567.924  Positive charged surface: 267.083  Negative charged surface: 300.842  Volume: 274.25
  Hydrophobic surface: 138.317  Hydrophilic surface: 429.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02497860
NCID-ZINC05801322