MMsINC Database Search


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

MMsINC code: MMs00044369

Type: Ionized
Formula: C₁₅H₉N₂O₂-

SMILES:

O=C([O-])c1ccccc1-c1nc2ncccc2cc1

InChI:

InChI=1/C15H10N2O2/c18-15(19)12-6-2-1-5-11(12)13-8-7-10-4-3-9-16-14(10)17-13/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9054 kcal/mol

Physical Properties
Molecular Weight: 249.249 g/mol	logS: -5.04993	SlogP: 1.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0440243	Sterimol/B1: 2.38012	Sterimol/B2: 2.48173	Sterimol/B3: 4.08959
Sterimol/B4: 6.71411	Sterimol/L: 14.1977

Surface and Volume Properties
Accessible surface: 449.966	Positive charged surface: 219.298	Negative charged surface: 221.03	Volume: 231.25
Hydrophobic surface: 341.193	Hydrophilic surface: 108.773

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:

MMs00044368
APOLLO-ZINC00154246