MMsINC Database Search


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

MMsINC code: MMs01741971

Type: Tautomer
Formula: C₂₀H₁₅N₃

SMILES:

[nH]1c(c(nc1-c1ccncc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3/c1-3-7-15(8-4-1)18-19(16-9-5-2-6-10-16)23-20(22-18)17-11-13-21-14-12-17/h1-14H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5021 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -6.20698	SlogP: 4.8057	Reactive groups: 0

Topological Properties
Globularity: 0.0415367	Sterimol/B1: 2.77691	Sterimol/B2: 2.85343	Sterimol/B3: 3.31475
Sterimol/B4: 9.29978	Sterimol/L: 14.0047

Surface and Volume Properties
Accessible surface: 549.936	Positive charged surface: 341.48	Negative charged surface: 208.456	Volume: 299
Hydrophobic surface: 513.557	Hydrophilic surface: 36.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01741970
IBS-ZINC00503410