MMsINC Database Search


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

MMsINC code: MMs00082454

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14ClN3O/c17-12-7-5-11(6-8-12)16(21)18-10-9-15-19-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0863 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.34619	SlogP: 3.18877	Reactive groups: 0

Topological Properties
Globularity: 0.02156	Sterimol/B1: 2.40089	Sterimol/B2: 3.38965	Sterimol/B3: 3.55927
Sterimol/B4: 3.83553	Sterimol/L: 19.4326

Surface and Volume Properties
Accessible surface: 556.849	Positive charged surface: 292.803	Negative charged surface: 264.045	Volume: 278.875
Hydrophobic surface: 468.023	Hydrophilic surface: 88.826

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.