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PUBCHEM-ZINC05835275

 MMsINC code: MMs03407693
Type: Ionized
Formula: C15H18Cl2N3O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(nc2cc1Cl)NC(C)C
InChI:   InChI=1/C15H18Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-22H,5H2,1-2H3,(H,18,19)/q-1/t11-,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=43.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.232 g/mol  logS: -3.8559  SlogP: 2.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878899  Sterimol/B1: 2.19136  Sterimol/B2: 4.56812  Sterimol/B3: 5.27748
  Sterimol/B4: 8.39723  Sterimol/L: 13.4667 
 
 Surface and Volume Properties
  Accessible surface: 574.417  Positive charged surface: 307.978  Negative charged surface: 266.439  Volume: 315
  Hydrophobic surface: 420.386  Hydrophilic surface: 154.031
 
 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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MMs03407692
PUBCHEM-ZINC05835275