MMsINC Database Search


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

MMsINC code: MMs01297334

Type: Tautomer
Formula: C₁₉H₁₄N₄

SMILES:

n12c(nc3c1cccc3)-c1c(NC2c2cccnc2)cccc1

InChI:

InChI=1/C19H14N4/c1-2-8-15-14(7-1)19-22-16-9-3-4-10-17(16)23(19)18(21-15)13-6-5-11-20-12-13/h1-12,18,21H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4481 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -4.72004	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 0.151714	Sterimol/B1: 2.84922	Sterimol/B2: 3.15418	Sterimol/B3: 4.47708
Sterimol/B4: 8.33622	Sterimol/L: 13.656

Surface and Volume Properties
Accessible surface: 513.189	Positive charged surface: 307.953	Negative charged surface: 205.236	Volume: 287.625
Hydrophobic surface: 451.236	Hydrophilic surface: 61.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01297333
ENAMINE-ZINC03180164