MMsINC Database Search


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

MMsINC code: MMs00103637

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccccc1NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C19H14ClN3O/c1-11-18-13(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-14(16)20/h2-10,22H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8435 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -5.43391	SlogP: 4.93022	Reactive groups: 0

Topological Properties
Globularity: 0.0119971	Sterimol/B1: 1.969	Sterimol/B2: 2.39233	Sterimol/B3: 3.50147
Sterimol/B4: 8.35099	Sterimol/L: 17.7971

Surface and Volume Properties
Accessible surface: 574.654	Positive charged surface: 283.059	Negative charged surface: 279.125	Volume: 308
Hydrophobic surface: 513.333	Hydrophilic surface: 61.321

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.