MMsINC Database Search


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

MMsINC code: MMs02801686

Type: Ionized
Formula: C₁₇H₁₂N₃O₃-

SMILES:

O=C1N=C(N=C1c1ccc(cc1)C)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H13N3O3/c1-10-6-8-11(9-7-10)14-15(21)20-17(19-14)18-13-5-3-2-4-12(13)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5215 kcal/mol

Physical Properties
Molecular Weight: 306.301 g/mol	logS: -5.17164	SlogP: 1.15592	Reactive groups: 0

Topological Properties
Globularity: 0.00221103	Sterimol/B1: 2.13016	Sterimol/B2: 2.52155	Sterimol/B3: 4.62273
Sterimol/B4: 5.29795	Sterimol/L: 17.6726

Surface and Volume Properties
Accessible surface: 548.431	Positive charged surface: 273.266	Negative charged surface: 275.165	Volume: 280.625
Hydrophobic surface: 374.909	Hydrophilic surface: 173.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02801685
PUBCHEM-ZINC01409346