MMsINC Database Search


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

MMsINC code: MMs00137510

Type: Tautomer
Formula: C₂₀H₁₄ClN₃

SMILES:

Clc1ccc(cc1)\C=N\c1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C20H14ClN3/c21-17-8-4-15(5-9-17)13-22-18-10-6-16(7-11-18)19-14-24-12-2-1-3-20(24)23-19/h1-14H/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.42 kcal/mol

Physical Properties
Molecular Weight: 331.806 g/mol	logS: -5.66993	SlogP: 5.4516	Reactive groups: 0

Topological Properties
Globularity: 0.0105761	Sterimol/B1: 2.49119	Sterimol/B2: 2.98629	Sterimol/B3: 3.47977
Sterimol/B4: 4.45753	Sterimol/L: 21.2724

Surface and Volume Properties
Accessible surface: 605.362	Positive charged surface: 290.028	Negative charged surface: 315.334	Volume: 317.625
Hydrophobic surface: 559.628	Hydrophilic surface: 45.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00137509
ASINEX-ZINC00502142