MMsINC Database Search


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

MMsINC code: MMs02899078

Type: Ionized
Formula: C₁₂H₁₀N₃O₂-

SMILES:

O=C([O-])c1c2c(ncnc2NCC=C)ccc1

InChI:

InChI=1/C12H11N3O2/c1-2-6-13-11-10-8(12(16)17)4-3-5-9(10)14-7-15-11/h2-5,7H,1,6H2,(H,16,17)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7619 kcal/mol

Physical Properties
Molecular Weight: 228.231 g/mol	logS: -2.96822	SlogP: 0.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0239548	Sterimol/B1: 2.19887	Sterimol/B2: 3.2337	Sterimol/B3: 4.86337
Sterimol/B4: 5.86761	Sterimol/L: 13.2711

Surface and Volume Properties
Accessible surface: 425.393	Positive charged surface: 246.004	Negative charged surface: 173.137	Volume: 211.875
Hydrophobic surface: 230.666	Hydrophilic surface: 194.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02899077
PUBCHEM-ZINC02548157