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PUBCHEM-ZINC05932805

 MMsINC code: MMs03450746
Type: Neutral
Formula: C10H11Cl2N3O2
SMILES:   Clc1cc2n(COCCO)c(nc2cc1Cl)N
InChI:   InChI=1/C10H11Cl2N3O2/c11-6-3-8-9(4-7(6)12)15(10(13)14-8)5-17-2-1-16/h3-4,16H,1-2,5H2,(H2,13,14)

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Potential Energy
Epot(MMFF94)=33.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.123 g/mol  logS: -3.13539  SlogP: 2.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981392  Sterimol/B1: 2.91355  Sterimol/B2: 3.92931  Sterimol/B3: 4.86122
  Sterimol/B4: 5.88967  Sterimol/L: 13.8924 
 
 Surface and Volume Properties
  Accessible surface: 476.242  Positive charged surface: 264.163  Negative charged surface: 212.079  Volume: 226.75
  Hydrophobic surface: 319.178  Hydrophilic surface: 157.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.