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PUBCHEM-ZINC06161213

 MMsINC code: MMs03572495
Type: Neutral
Formula: C16H19ClN4O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN1CC(CCC1)C(=O)N
InChI:   InChI=1/C16H19ClN4O/c17-14-5-3-11(4-6-14)15-13(8-19-20-15)10-21-7-1-2-12(9-21)16(18)22/h3-6,8,12H,1-2,7,9-10H2,(H2,18,22)(H,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.808 g/mol  logS: -3.40926  SlogP: 2.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203984  Sterimol/B1: 2.46629  Sterimol/B2: 4.82083  Sterimol/B3: 5.88805
  Sterimol/B4: 6.6151  Sterimol/L: 12.0815 
 
 Surface and Volume Properties
  Accessible surface: 537.401  Positive charged surface: 337.788  Negative charged surface: 199.613  Volume: 300.625
  Hydrophobic surface: 373.2  Hydrophilic surface: 164.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03572496
PUBCHEM-ZINC06161213