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IBS-ZINC05277809

 MMsINC code: MMs01936758
Type: Neutral
Formula: C16H19ClN4O
SMILES:   Clc1cc2c3ncnc(NCCN(CC)CC)c3oc2cc1
InChI:   InChI=1/C16H19ClN4O/c1-3-21(4-2)8-7-18-16-15-14(19-10-20-16)12-9-11(17)5-6-13(12)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=51.4589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.808 g/mol  logS: -4.94287  SlogP: 3.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038813  Sterimol/B1: 2.81254  Sterimol/B2: 3.83514  Sterimol/B3: 4.4149
  Sterimol/B4: 5.80311  Sterimol/L: 18.4178 
 
 Surface and Volume Properties
  Accessible surface: 583.235  Positive charged surface: 384.369  Negative charged surface: 192.8  Volume: 300.125
  Hydrophobic surface: 441.305  Hydrophilic surface: 141.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01936759
IBS-ZINC05277809