MMsINC Database Search


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

MMsINC code: MMs03394667

Type: Ionized
Formula: C₁₇H₁₄N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2nc(-c3ccc(cc3)C)c(nn2)N)ccc1

InChI:

InChI=1/C17H15N5O2/c1-10-5-7-11(8-6-10)14-15(18)21-22-17(20-14)19-13-4-2-3-12(9-13)16(23)24/h2-9H,1H3,(H2,18,21)(H,23,24)(H,19,20,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2954 kcal/mol

Physical Properties
Molecular Weight: 320.332 g/mol	logS: -5.16115	SlogP: 1.53632	Reactive groups: 0

Topological Properties
Globularity: 0.0247324	Sterimol/B1: 3.16393	Sterimol/B2: 3.39446	Sterimol/B3: 3.42781
Sterimol/B4: 6.60171	Sterimol/L: 18.2422

Surface and Volume Properties
Accessible surface: 575.703	Positive charged surface: 309.591	Negative charged surface: 265.017	Volume: 296.5
Hydrophobic surface: 351.337	Hydrophilic surface: 224.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03394666
PUBCHEM-ZINC05812756