MMsINC Database Search


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

MMsINC code: MMs01015714

Type: Tautomer
Formula: C₁₅H₁₄ClN₃

SMILES:

Clc1cc(ccc1)CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H14ClN3/c1-19-14-8-3-2-7-13(14)18-15(19)17-10-11-5-4-6-12(16)9-11/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8645 kcal/mol

Physical Properties
Molecular Weight: 271.751 g/mol	logS: -4.59898	SlogP: 4.4644	Reactive groups: 0

Topological Properties
Globularity: 0.0635405	Sterimol/B1: 2.03034	Sterimol/B2: 3.65122	Sterimol/B3: 4.70802
Sterimol/B4: 6.79807	Sterimol/L: 15.8687

Surface and Volume Properties
Accessible surface: 517.27	Positive charged surface: 291.958	Negative charged surface: 225.311	Volume: 260.875
Hydrophobic surface: 474.134	Hydrophilic surface: 43.136

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

Parent related molecule:

MMs01015713
CHEMDIV-ZINC06752524