MMsINC Database Search


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

MMsINC code: MMs02456850

Type: Neutral
Formula: C₁₈H₁₆N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(-[n+]3ccc(cc3)-c3ccccc3)[nH]c12)C

InChI:

InChI=1/C18H15N5O2/c1-21-15-14(16(24)22(2)18(21)25)19-17(20-15)23-10-8-13(9-11-23)12-6-4-3-5-7-12/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1069 kcal/mol

Physical Properties
Molecular Weight: 334.359 g/mol	logS: -4.25778	SlogP: 1.9952	Reactive groups: 0

Topological Properties
Globularity: 0.00338299	Sterimol/B1: 1.969	Sterimol/B2: 2.37192	Sterimol/B3: 2.51275
Sterimol/B4: 7.17404	Sterimol/L: 18.7309

Surface and Volume Properties
Accessible surface: 569.813	Positive charged surface: 377.737	Negative charged surface: 181.005	Volume: 307.625
Hydrophobic surface: 413.775	Hydrophilic surface: 156.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Ions/Tautomers related molecules: no related molecules available.