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ENAMINE-ZINC05021376

 MMsINC code: MMs01577007
Type: Neutral
Formula: C17H16ClN5O3
SMILES:   Clc1ccc(NC(=O)C(OC(=O)c2nc3n(n2)C(=CC(=N3)C)C)C)cc1
InChI:   InChI=1/C17H16ClN5O3/c1-9-8-10(2)23-17(19-9)21-14(22-23)16(25)26-11(3)15(24)20-13-6-4-12(18)5-7-13/h4-8,11H,1-3H3,(H,20,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=114.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.8 g/mol  logS: -4.94118  SlogP: 3.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308829  Sterimol/B1: 2.27183  Sterimol/B2: 2.84182  Sterimol/B3: 4.47539
  Sterimol/B4: 7.42982  Sterimol/L: 19.3319 
 
 Surface and Volume Properties
  Accessible surface: 642.452  Positive charged surface: 332.021  Negative charged surface: 310.431  Volume: 329.75
  Hydrophobic surface: 466.127  Hydrophilic surface: 176.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.