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ENAMINE-ZINC04938719

 MMsINC code: MMs01567765
Type: Neutral
Formula: C18H18ClN4O3+
SMILES:   Clc1n(nc(C)c1C(OCC(=O)C(C(=[NH2+])C)C#N)=O)Cc1ccccc1
InChI:   InChI=1/C18H17ClN4O3/c1-11(21)14(8-20)15(24)10-26-18(25)16-12(2)22-23(17(16)19)9-13-6-4-3-5-7-13/h3-7,14,21H,9-10H2,1-2H3/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=40.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.82 g/mol  logS: -4.20378  SlogP: 1.2453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955166  Sterimol/B1: 2.18713  Sterimol/B2: 3.33599  Sterimol/B3: 5.55627
  Sterimol/B4: 8.85951  Sterimol/L: 15.5675 
 
 Surface and Volume Properties
  Accessible surface: 638.828  Positive charged surface: 360.521  Negative charged surface: 278.307  Volume: 344.875
  Hydrophobic surface: 462.758  Hydrophilic surface: 176.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01567767
ENAMINE-ZINC04938719


MMs01567766
ENAMINE-ZINC04938719