MMsINC Database Search


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MMsINC code: MMs01958661

Type: Ionized
Formula: C₁₉H₁₇ClN₃O+

SMILES:

Clc1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C19H16ClN3O/c1-23-16-5-3-2-4-14(16)19(18(23)24)17-12(8-9-21-19)13-10-11(20)6-7-15(13)22-17/h2-7,10,21-22H,8-9H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3408 kcal/mol

Physical Properties
Molecular Weight: 338.818 g/mol	logS: -4.47481	SlogP: 2.47227	Reactive groups: 0

Topological Properties
Globularity: 0.234102	Sterimol/B1: 2.35912	Sterimol/B2: 4.77583	Sterimol/B3: 5.53074
Sterimol/B4: 7.4993	Sterimol/L: 14.903

Surface and Volume Properties
Accessible surface: 557.282	Positive charged surface: 333.792	Negative charged surface: 218.262	Volume: 314.25
Hydrophobic surface: 483.494	Hydrophilic surface: 73.788

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

search links for this molecule:

Parent related molecule:

MMs01958660
IBS-ZINC06624547