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PUBCHEM-ZINC05835253

 MMsINC code: MMs03407684
Type: Ionized
Formula: C14H16Cl2N3O3-
SMILES:   Clc1cc2n(C3OCC(O)C3[O-])c(nc2cc1Cl)NC(C)C
InChI:   InChI=1/C14H16Cl2N3O3/c1-6(2)17-14-18-9-3-7(15)8(16)4-10(9)19(14)13-12(21)11(20)5-22-13/h3-4,6,11-13,20H,5H2,1-2H3,(H,17,18)/q-1/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=41.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.206 g/mol  logS: -4.05844  SlogP: 2.9477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120789  Sterimol/B1: 2.12431  Sterimol/B2: 3.23001  Sterimol/B3: 4.90553
  Sterimol/B4: 7.84842  Sterimol/L: 13.8475 
 
 Surface and Volume Properties
  Accessible surface: 537.146  Positive charged surface: 274.521  Negative charged surface: 262.626  Volume: 290.5
  Hydrophobic surface: 396.781  Hydrophilic surface: 140.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03407683
PUBCHEM-ZINC05835253