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PUBCHEM-ZINC00836426

 MMsINC code: MMs02739226
Type: Ionized
Formula: C15H16Cl2N3O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(nc2cc1Cl)NC1CC1
InChI:   InChI=1/C15H16Cl2N3O4/c16-7-3-9-10(4-8(7)17)20(15(19-9)18-6-1-2-6)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-22H,1-2,5H2,(H,18,19)/q-1/t11-,12-,13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.216 g/mol  logS: -3.75386  SlogP: 2.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667589  Sterimol/B1: 2.87586  Sterimol/B2: 3.47366  Sterimol/B3: 4.16564
  Sterimol/B4: 9.53847  Sterimol/L: 13.509 
 
 Surface and Volume Properties
  Accessible surface: 550.402  Positive charged surface: 279.154  Negative charged surface: 271.248  Volume: 308.875
  Hydrophobic surface: 390.9  Hydrophilic surface: 159.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02739225
PUBCHEM-ZINC00836426