MMsINC Database Search


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

MMsINC code: MMs02418897

Type: Ionized
Formula: C₁₄H₁₁N₂O₂-

SMILES:

O=C([O-])\C(=N\Nc1ccccc1)\c1ccccc1

InChI:

InChI=1/C14H12N2O2/c17-14(18)13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H,17,18)/p-1/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5296 kcal/mol

Physical Properties
Molecular Weight: 239.254 g/mol	logS: -3.562	SlogP: 1.2527	Reactive groups: 0

Topological Properties
Globularity: 0.0117533	Sterimol/B1: 2.50154	Sterimol/B2: 2.65175	Sterimol/B3: 3.15082
Sterimol/B4: 6.08615	Sterimol/L: 14.5947

Surface and Volume Properties
Accessible surface: 458.747	Positive charged surface: 227.376	Negative charged surface: 231.37	Volume: 231.875
Hydrophobic surface: 372.533	Hydrophilic surface: 86.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02418896
NCID-ZINC04962231