MMsINC Database Search


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

MMsINC code: MMs01956187

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(NC=2n3ncc(c3N=C(C=2)C)-c2ccccc2)cc1

InChI:

InChI=1/C19H15ClN4/c1-13-11-18(23-16-9-7-15(20)8-10-16)24-19(22-13)17(12-21-24)14-5-3-2-4-6-14/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.628 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -6.01683	SlogP: 5.22	Reactive groups: 0

Topological Properties
Globularity: 0.0977581	Sterimol/B1: 2.03155	Sterimol/B2: 3.58872	Sterimol/B3: 3.90877
Sterimol/B4: 9.26292	Sterimol/L: 16.1094

Surface and Volume Properties
Accessible surface: 583.498	Positive charged surface: 315.741	Negative charged surface: 267.757	Volume: 315.375
Hydrophobic surface: 543.248	Hydrophilic surface: 40.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.