MMsINC Database Search


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

MMsINC code: MMs02733026

Type: Neutral
Formula: C₁₉H₁₆ClN₅O₂

SMILES:

Clc1ccc(-n2nnnc2-c2cnc3c(cc(OC)c(OC)c3)c2C)cc1

InChI:

InChI=1/C19H16ClN5O2/c1-11-14-8-17(26-2)18(27-3)9-16(14)21-10-15(11)19-22-23-24-25(19)13-6-4-12(20)5-7-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.348 kcal/mol

Physical Properties
Molecular Weight: 381.823 g/mol	logS: -5.6365	SlogP: 3.85652	Reactive groups: 0

Topological Properties
Globularity: 0.0839456	Sterimol/B1: 2.38001	Sterimol/B2: 3.49932	Sterimol/B3: 3.95665
Sterimol/B4: 8.53372	Sterimol/L: 15.2429

Surface and Volume Properties
Accessible surface: 598.635	Positive charged surface: 332.936	Negative charged surface: 228.413	Volume: 338.25
Hydrophobic surface: 526.113	Hydrophilic surface: 72.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.