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ENAMINE-ZINC06640714

 MMsINC code: MMs01689034
Type: Neutral
Formula: C16H11ClN3O3-
SMILES:   Clc1ccc(N\N=C\2/c3c(N(C)C/2=O)cccc3)cc1C(=O)[O-]
InChI:   InChI=1/C16H12ClN3O3/c1-20-13-5-3-2-4-10(13)14(15(20)21)19-18-9-6-7-12(17)11(8-9)16(22)23/h2-8,18H,1H3,(H,22,23)/p-1/b19-14-

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Potential Energy
Epot(MMFF94)=82.5681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.735 g/mol  logS: -4.51479  SlogP: 1.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653386  Sterimol/B1: 2.36319  Sterimol/B2: 2.74674  Sterimol/B3: 2.78883
  Sterimol/B4: 7.7611  Sterimol/L: 16.2757 
 
 Surface and Volume Properties
  Accessible surface: 542.436  Positive charged surface: 261.834  Negative charged surface: 280.602  Volume: 286.375
  Hydrophobic surface: 403.146  Hydrophilic surface: 139.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01689035
ENAMINE-ZINC06640714