MMsINC Database Search


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

MMsINC code: MMs00141188

Type: Ionized
Formula: C₁₇H₁₅N₂O₃-

SMILES:

O(Cc1nc2c(n1CC)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H16N2O3/c1-2-19-15-6-4-3-5-14(15)18-16(19)11-22-13-9-7-12(8-10-13)17(20)21/h3-10H,2,11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.481 kcal/mol

Physical Properties
Molecular Weight: 295.318 g/mol	logS: -3.90575	SlogP: 2.5315	Reactive groups: 0

Topological Properties
Globularity: 0.0398945	Sterimol/B1: 2.30963	Sterimol/B2: 3.07699	Sterimol/B3: 3.33951
Sterimol/B4: 6.42552	Sterimol/L: 17.175

Surface and Volume Properties
Accessible surface: 534.062	Positive charged surface: 284.407	Negative charged surface: 249.655	Volume: 284.125
Hydrophobic surface: 389.823	Hydrophilic surface: 144.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00141187
ASINEX-ZINC00615473