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IBS-ZINC02316970

 MMsINC code: MMs01830856
Type: Neutral
Formula: C18H22ClN5O3
SMILES:   Clc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NC(CC)CO
InChI:   InChI=1/C18H22ClN5O3/c1-4-12(10-25)20-17-21-15-14(22(17)2)16(26)24(18(27)23(15)3)9-11-7-5-6-8-13(11)19/h5-8,12,25H,4,9-10H2,1-3H3,(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.859 g/mol  logS: -3.91516  SlogP: 3.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116849  Sterimol/B1: 2.50212  Sterimol/B2: 4.20705  Sterimol/B3: 5.90137
  Sterimol/B4: 6.33501  Sterimol/L: 16.3616 
 
 Surface and Volume Properties
  Accessible surface: 632.173  Positive charged surface: 451.94  Negative charged surface: 180.233  Volume: 354.875
  Hydrophobic surface: 492.215  Hydrophilic surface: 139.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.