MMsINC Database Search


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MMsINC code: MMs02220045

Type: Neutral
Formula: C₁₂H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C(=O)N

InChI:

InChI=1/C12H16ClN3O/c13-11-3-1-10(2-4-11)9-15-5-7-16(8-6-15)12(14)17/h1-4H,5-9H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8568 kcal/mol

Physical Properties
Molecular Weight: 253.733 g/mol	logS: -2.15325	SlogP: 1.8027	Reactive groups: 0

Topological Properties
Globularity: 0.0971568	Sterimol/B1: 2.72858	Sterimol/B2: 3.25014	Sterimol/B3: 4.04946
Sterimol/B4: 4.85291	Sterimol/L: 14.5088

Surface and Volume Properties
Accessible surface: 465.33	Positive charged surface: 295.618	Negative charged surface: 169.712	Volume: 235.5
Hydrophobic surface: 356.552	Hydrophilic surface: 108.778

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02220046
NCID-ZINC01556642