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PUBCHEM-ZINC05852640

 MMsINC code: MMs03417716
Type: Neutral
Formula: C12H15Cl2N3O3
SMILES:   Clc1cc(Cl)cc2n(COC(CO)CO)c(nc12)NC
InChI:   InChI=1/C12H15Cl2N3O3/c1-15-12-16-11-9(14)2-7(13)3-10(11)17(12)6-20-8(4-18)5-19/h2-3,8,18-19H,4-6H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=65.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.176 g/mol  logS: -3.00843  SlogP: 1.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964417  Sterimol/B1: 2.24465  Sterimol/B2: 3.44579  Sterimol/B3: 3.60699
  Sterimol/B4: 10.1645  Sterimol/L: 13.5065 
 
 Surface and Volume Properties
  Accessible surface: 543.055  Positive charged surface: 340.357  Negative charged surface: 202.698  Volume: 270.5
  Hydrophobic surface: 413.75  Hydrophilic surface: 129.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.