MMsINC Database Search


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

MMsINC code: MMs01677608

Type: Tautomer
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1c2c(nc1-c1cn[nH]c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H14N4/c1-11-6-8-12(9-7-11)16-13(10-18-21-16)17-19-14-4-2-3-5-15(14)20-17/h2-10H,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.896 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -5.79538	SlogP: 3.92842	Reactive groups: 0

Topological Properties
Globularity: 0.0385535	Sterimol/B1: 2.55456	Sterimol/B2: 2.89801	Sterimol/B3: 2.99028
Sterimol/B4: 8.97448	Sterimol/L: 13.574

Surface and Volume Properties
Accessible surface: 503.738	Positive charged surface: 302.096	Negative charged surface: 201.642	Volume: 269.625
Hydrophobic surface: 416.875	Hydrophilic surface: 86.863

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs01677607
ENAMINE-ZINC06584149