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ENAMINE-ZINC04926786

 MMsINC code: MMs01565409
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1ccc(N\N=C\c2c3c([nH]c2)cccc3)cc1C(O)=O
InChI:   InChI=1/C16H12ClN3O2/c17-14-6-5-11(7-13(14)16(21)22)20-19-9-10-8-18-15-4-2-1-3-12(10)15/h1-9,18,20H,(H,21,22)/b19-9+

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Potential Energy
Epot(MMFF94)=75.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -4.0005  SlogP: 3.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.83398e-07  Sterimol/B1: 2.10012  Sterimol/B2: 2.10039  Sterimol/B3: 2.62507
  Sterimol/B4: 7.15211  Sterimol/L: 16.3337 
 
 Surface and Volume Properties
  Accessible surface: 535.242  Positive charged surface: 266.442  Negative charged surface: 262.956  Volume: 280
  Hydrophobic surface: 354.247  Hydrophilic surface: 180.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs01565410
ENAMINE-ZINC04926786