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NCID-ZINC01765959

MMsINC code: MMs02369709

Type: Neutral
Formula: C14H19Cl2N3O4
SMILES:   ClCCN(Cc1ccc([N+](=O)[O-])cc1CC(N)C(O)=O)CCCl
InChI:   InChI=1/C14H19Cl2N3O4/c15-3-5-18(6-4-16)9-10-1-2-12(19(22)23)7-11(10)8-13(17)14(20)21/h1-2,7,13H,3-6,8-9,17H2,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.229 g/mol  logS: -3.29935  SlogP: 2.09517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157608  Sterimol/B1: 2.73562  Sterimol/B2: 4.49205  Sterimol/B3: 4.66162
  Sterimol/B4: 8.33323  Sterimol/L: 14.0585 
 
 Surface and Volume Properties
  Accessible surface: 552.663  Positive charged surface: 255.486  Negative charged surface: 297.177  Volume: 310.875
  Hydrophobic surface: 206.454  Hydrophilic surface: 346.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02369710
NCID-ZINC01765959