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NCID-ZINC04430766

 MMsINC code: MMs02388441
Type: Neutral
Formula: C16H16Cl2N4O7
SMILES:   Clc1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1Cl)CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C16H16Cl2N4O7/c17-5-1-7-8(2-6(5)18)22(3-9(24)12(26)13(27)10(25)4-23)14-11(19-7)15(28)21-16(29)20-14/h1-2,9-10,12-13,23-27H,3-4H2,(H,21,28,29)/t9-,10-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=113.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.231 g/mol  logS: -3.40079  SlogP: -1.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597605  Sterimol/B1: 2.59841  Sterimol/B2: 3.94453  Sterimol/B3: 4.79232
  Sterimol/B4: 8.62718  Sterimol/L: 16.028 
 
 Surface and Volume Properties
  Accessible surface: 615.731  Positive charged surface: 310.244  Negative charged surface: 305.487  Volume: 347.625
  Hydrophobic surface: 289.742  Hydrophilic surface: 325.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.