MMsINC Database Search


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

MMsINC code: MMs00067212

Type: Ionized
Formula: C₁₅H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C15H12N2O2/c1-10-16-13-9-11(15(18)19)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7599 kcal/mol

Physical Properties
Molecular Weight: 251.265 g/mol	logS: -3.74459	SlogP: 1.69742	Reactive groups: 0

Topological Properties
Globularity: 0.041958	Sterimol/B1: 2.38198	Sterimol/B2: 2.40001	Sterimol/B3: 3.28404
Sterimol/B4: 7.39926	Sterimol/L: 14.1733

Surface and Volume Properties
Accessible surface: 460.261	Positive charged surface: 223.028	Negative charged surface: 237.233	Volume: 238.625
Hydrophobic surface: 343.207	Hydrophilic surface: 117.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00067211
ASINEX-ZINC00062099