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SIAL-ZINC03010837

 MMsINC code: MMs03914793
Type: Neutral
Formula: C14H16Cl3N3O4
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1ccc([N+](=O)[O-])cc1)NCC1OCCC1
InChI:   InChI=1/C14H16Cl3N3O4/c15-14(16,17)13(18-8-11-2-1-7-24-11)19-12(21)9-3-5-10(6-4-9)20(22)23/h3-6,11,13,18H,1-2,7-8H2,(H,19,21)/t11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=94.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.658 g/mol  logS: -5.07169  SlogP: 3.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09935  Sterimol/B1: 2.46126  Sterimol/B2: 3.97879  Sterimol/B3: 5.43378
  Sterimol/B4: 7.19638  Sterimol/L: 16.0304 
 
 Surface and Volume Properties
  Accessible surface: 608.228  Positive charged surface: 258.747  Negative charged surface: 349.481  Volume: 320.125
  Hydrophobic surface: 326.569  Hydrophilic surface: 281.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.