MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00878086

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.56 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.40049	SlogP: 2.3826	Reactive groups: 0

Topological Properties
Globularity: 0.0289011	Sterimol/B1: 2.5496	Sterimol/B2: 2.70964	Sterimol/B3: 3.96505
Sterimol/B4: 5.39433	Sterimol/L: 18.4397

Surface and Volume Properties
Accessible surface: 528.737	Positive charged surface: 328.125	Negative charged surface: 200.612	Volume: 278
Hydrophobic surface: 472.307	Hydrophilic surface: 56.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00878087
CHEMDIV-ZINC02465504