MMsINC Database Search


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

MMsINC code: MMs02698469

Type: Neutral
Formula: C₁₇H₁₁ClN₂

SMILES:

Clc1ccccc1/C(=C/c1c2c([nH]c1)cccc2)/C#N

InChI:

InChI=1/C17H11ClN2/c18-16-7-3-1-5-14(16)12(10-19)9-13-11-20-17-8-4-2-6-15(13)17/h1-9,11,20H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1438 kcal/mol

Physical Properties
Molecular Weight: 278.742 g/mol	logS: -5.04331	SlogP: 4.88548	Reactive groups: 0

Topological Properties
Globularity: 0.0689178	Sterimol/B1: 2.53451	Sterimol/B2: 3.58731	Sterimol/B3: 4.75338
Sterimol/B4: 7.13432	Sterimol/L: 15.2997

Surface and Volume Properties
Accessible surface: 496.522	Positive charged surface: 223.723	Negative charged surface: 267.435	Volume: 265.125
Hydrophobic surface: 401.677	Hydrophilic surface: 94.845

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