MMsINC Database Search


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MMsINC code: MMs00878087

Type: Ionized
Formula: C₁₅H₁₇ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H16ClN3O2/c1-18-6-8-19(9-7-18)15(20)13-10-14(21-17-13)11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3652 kcal/mol

Physical Properties
Molecular Weight: 306.773 g/mol	logS: -3.3761	SlogP: 0.9655	Reactive groups: 0

Topological Properties
Globularity: 0.0424208	Sterimol/B1: 2.49309	Sterimol/B2: 2.90353	Sterimol/B3: 4.48352
Sterimol/B4: 5.14329	Sterimol/L: 18.6334

Surface and Volume Properties
Accessible surface: 544.672	Positive charged surface: 340.182	Negative charged surface: 204.49	Volume: 286.5
Hydrophobic surface: 441.51	Hydrophilic surface: 103.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00878086
CHEMDIV-ZINC02465504