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ENAMINE-ZINC06588952

 MMsINC code: MMs01679962
Type: Neutral
Formula: C17H20ClN5O2
SMILES:   Clc1cc(NC(=O)CN2CCN(CC2)c2ncccn2)ccc1OC
InChI:   InChI=1/C17H20ClN5O2/c1-25-15-4-3-13(11-14(15)18)21-16(24)12-22-7-9-23(10-8-22)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=141.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.833 g/mol  logS: -3.64472  SlogP: 1.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467617  Sterimol/B1: 2.11315  Sterimol/B2: 2.88943  Sterimol/B3: 4.3781
  Sterimol/B4: 6.84146  Sterimol/L: 18.8468 
 
 Surface and Volume Properties
  Accessible surface: 620.962  Positive charged surface: 460.832  Negative charged surface: 160.13  Volume: 329.875
  Hydrophobic surface: 546.446  Hydrophilic surface: 74.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01679963
ENAMINE-ZINC06588952