MMsINC Database Search


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

MMsINC code: MMs02008165

Type: Neutral
Formula: C₁₉H₁₃ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C19H13ClN4O/c20-16-8-2-1-7-15(16)18(25)22-14-6-3-5-13(11-14)17-12-24-10-4-9-21-19(24)23-17/h1-12H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.823 kcal/mol

Physical Properties
Molecular Weight: 348.793 g/mol	logS: -6.16256	SlogP: 4.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0136807	Sterimol/B1: 2.097	Sterimol/B2: 4.31877	Sterimol/B3: 4.98349
Sterimol/B4: 6.5307	Sterimol/L: 17.8519

Surface and Volume Properties
Accessible surface: 576.394	Positive charged surface: 297.26	Negative charged surface: 279.134	Volume: 315.625
Hydrophobic surface: 461.406	Hydrophilic surface: 114.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.