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PUBCHEM-ZINC05932795

 MMsINC code: MMs03450735
Type: Neutral
Formula: C14H15Cl2N3O3
SMILES:   Clc1cc2n(C3OCC(O)C3O)c(nc2cc1Cl)NC1CC1
InChI:   InChI=1/C14H15Cl2N3O3/c15-7-3-9-10(4-8(7)16)19(13-12(21)11(20)5-22-13)14(18-9)17-6-1-2-6/h3-4,6,11-13,20-21H,1-2,5H2,(H,17,18)/t11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=69.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.198 g/mol  logS: -3.88488  SlogP: 2.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918504  Sterimol/B1: 3.01955  Sterimol/B2: 3.55761  Sterimol/B3: 3.90389
  Sterimol/B4: 8.75964  Sterimol/L: 13.5337 
 
 Surface and Volume Properties
  Accessible surface: 549.333  Positive charged surface: 303.569  Negative charged surface: 245.764  Volume: 289.5
  Hydrophobic surface: 368.108  Hydrophilic surface: 181.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03450736
PUBCHEM-ZINC05932795