MMsINC Database Search


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

MMsINC code: MMs03317765

Type: Neutral
Formula: C₁₇H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)C=1N2C(N(ON=1)c1ncccc1)C=CC=C2

InChI:

InChI=1/C17H13ClN4O/c18-14-9-7-13(8-10-14)17-20-23-22(15-5-1-3-11-19-15)16-6-2-4-12-21(16)17/h1-12,16H/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.861 kcal/mol

Physical Properties
Molecular Weight: 324.771 g/mol	logS: -3.99351	SlogP: 3.56	Reactive groups: 0

Topological Properties
Globularity: 0.0615841	Sterimol/B1: 2.71169	Sterimol/B2: 3.33346	Sterimol/B3: 4.77381
Sterimol/B4: 5.84779	Sterimol/L: 17.3256

Surface and Volume Properties
Accessible surface: 538.77	Positive charged surface: 281.048	Negative charged surface: 257.722	Volume: 293.875
Hydrophobic surface: 492.987	Hydrophilic surface: 45.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.