MMsINC Database Search


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

MMsINC code: MMs03470723

Type: Ionized
Formula: C₁₆H₁₅N₄O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(=N)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C16H14N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,17H,8H2,(H,18,19)(H,20,21)/p+1/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5559 kcal/mol

Physical Properties
Molecular Weight: 279.323 g/mol	logS: -4.55908	SlogP: 2.18294	Reactive groups: 1

Topological Properties
Globularity: 0.0162056	Sterimol/B1: 3.09816	Sterimol/B2: 3.2949	Sterimol/B3: 3.62634
Sterimol/B4: 4.89276	Sterimol/L: 17.1004

Surface and Volume Properties
Accessible surface: 525.958	Positive charged surface: 356.403	Negative charged surface: 159.44	Volume: 271
Hydrophobic surface: 350.326	Hydrophilic surface: 175.632

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

MMs03470721
PUBCHEM-ZINC05975038