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IBS-ZINC04135560

 MMsINC code: MMs01881283
Type: Neutral
Formula: C16H17ClN6O4
SMILES:   Clc1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CC(O)CO
InChI:   InChI=1/C16H17ClN6O4/c1-22-13-12(14(26)20-16(22)27)23(7-11(25)8-24)15(19-13)21-18-6-9-2-4-10(17)5-3-9/h2-6,11,24-25H,7-8H2,1H3,(H,19,21)(H,20,26,27)/b18-6+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.803 g/mol  logS: -3.3473  SlogP: 0.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272042  Sterimol/B1: 2.41642  Sterimol/B2: 2.87166  Sterimol/B3: 3.22165
  Sterimol/B4: 10.7872  Sterimol/L: 17.0782 
 
 Surface and Volume Properties
  Accessible surface: 635.938  Positive charged surface: 386.93  Negative charged surface: 249.008  Volume: 334
  Hydrophobic surface: 382.564  Hydrophilic surface: 253.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.