MMsINC Database Search


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

MMsINC code: MMs02670420

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(Nc1cccnc1)CC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H14N2O3/c18-14(17-12-7-4-8-16-10-12)9-13(15(19)20)11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0007 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.17097	SlogP: 0.9439	Reactive groups: 0

Topological Properties
Globularity: 0.0536887	Sterimol/B1: 2.92116	Sterimol/B2: 3.71217	Sterimol/B3: 3.88965
Sterimol/B4: 4.0287	Sterimol/L: 16.4563

Surface and Volume Properties
Accessible surface: 492.931	Positive charged surface: 279.84	Negative charged surface: 213.091	Volume: 255.75
Hydrophobic surface: 377.861	Hydrophilic surface: 115.07

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

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:

MMs02670419
PUBCHEM-ZINC00386839