MMsINC Database Search


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MMsINC code: MMs01565410

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₂-

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)/p-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4193 kcal/mol

Physical Properties
Molecular Weight: 312.736 g/mol	logS: -4.26095	SlogP: 2.6308	Reactive groups: 0

Topological Properties
Globularity: 0.00317322	Sterimol/B1: 2.50479	Sterimol/B2: 2.55165	Sterimol/B3: 2.74283
Sterimol/B4: 7.1871	Sterimol/L: 16.521

Surface and Volume Properties
Accessible surface: 536.539	Positive charged surface: 231.886	Negative charged surface: 298.65	Volume: 277.625
Hydrophobic surface: 363.023	Hydrophilic surface: 173.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01565409
ENAMINE-ZINC04926786