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IBS-ZINC05215454

 MMsINC code: MMs01931742
Type: Neutral
Formula: C16H15ClN4O2
SMILES:   Clc1cc2c3ncnc(N4CCC(CC4)C(=O)N)c3oc2cc1
InChI:   InChI=1/C16H15ClN4O2/c17-10-1-2-12-11(7-10)13-14(23-12)16(20-8-19-13)21-5-3-9(4-6-21)15(18)22/h1-2,7-9H,3-6H2,(H2,18,22)

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Potential Energy
Epot(MMFF94)=78.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.775 g/mol  logS: -5.10893  SlogP: 2.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032067  Sterimol/B1: 2.45881  Sterimol/B2: 2.98459  Sterimol/B3: 3.30308
  Sterimol/B4: 7.86552  Sterimol/L: 17.0364 
 
 Surface and Volume Properties
  Accessible surface: 543.904  Positive charged surface: 343.245  Negative charged surface: 194.573  Volume: 288.625
  Hydrophobic surface: 362.296  Hydrophilic surface: 181.608
 
 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: no related molecules available.