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PUBCHEM-ZINC05852674

 MMsINC code: MMs03417735
Type: Ionized
Formula: C13H14Cl2N3O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(nc2cc1Cl)NC
InChI:   InChI=1/C13H14Cl2N3O4/c1-16-13-17-7-2-5(14)6(15)3-8(7)18(13)12-11(21)10(20)9(4-19)22-12/h2-3,9-12,19-20H,4H2,1H3,(H,16,17)/q-1/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=42.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.178 g/mol  logS: -3.20148  SlogP: 1.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679214  Sterimol/B1: 2.44459  Sterimol/B2: 2.61099  Sterimol/B3: 3.46124
  Sterimol/B4: 10.5846  Sterimol/L: 12.8375 
 
 Surface and Volume Properties
  Accessible surface: 521.057  Positive charged surface: 282.728  Negative charged surface: 238.329  Volume: 279.75
  Hydrophobic surface: 395.291  Hydrophilic surface: 125.766
 
 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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Parent related molecule:


MMs03417734
PUBCHEM-ZINC05852674