MMsINC Database Search


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MMsINC code: MMs02361864

Type: Ionized
Formula: C₁₅H₁₅ClN₃O₂-

SMILES:

Clc1nc(nc(C(=O)[O-])c1CCCCc1ccccc1)N

InChI:

InChI=1/C15H16ClN3O2/c16-13-11(12(14(20)21)18-15(17)19-13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,21)(H2,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7844 kcal/mol

Physical Properties
Molecular Weight: 304.757 g/mol	logS: -5.24697	SlogP: 1.64104	Reactive groups: 0

Topological Properties
Globularity: 0.042522	Sterimol/B1: 3.08673	Sterimol/B2: 3.54151	Sterimol/B3: 4.51196
Sterimol/B4: 5.35112	Sterimol/L: 17.2243

Surface and Volume Properties
Accessible surface: 546.321	Positive charged surface: 287.414	Negative charged surface: 258.908	Volume: 280.25
Hydrophobic surface: 354.073	Hydrophilic surface: 192.248

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

search links for this molecule:

Parent related molecule:

MMs02361863
NCID-ZINC01750076