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PUBCHEM-ZINC05890757

 MMsINC code: MMs03431566
Type: Ionized
Formula: C15H18Cl2N3O3-
SMILES:   Clc1cc2n(C3OC(C)C(O)C3[O-])c(nc2cc1Cl)NC(C)C
InChI:   InChI=1/C15H18Cl2N3O3/c1-6(2)18-15-19-10-4-8(16)9(17)5-11(10)20(15)14-13(22)12(21)7(3)23-14/h4-7,12-14,21H,1-3H3,(H,18,19)/q-1/t7-,12+,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.233 g/mol  logS: -4.38565  SlogP: 3.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880318  Sterimol/B1: 3.16919  Sterimol/B2: 3.27729  Sterimol/B3: 3.55643
  Sterimol/B4: 10.3984  Sterimol/L: 12.9689 
 
 Surface and Volume Properties
  Accessible surface: 562.385  Positive charged surface: 301.539  Negative charged surface: 260.847  Volume: 309.25
  Hydrophobic surface: 430.058  Hydrophilic surface: 132.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03431565
PUBCHEM-ZINC05890757