MMsINC Database Search


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

MMsINC code: MMs02259358

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O1c2cc(N)ccc2N=C(c2ccccc2)C1=O

InChI:

InChI=1/C14H10N2O2/c15-10-6-7-11-12(8-10)18-14(17)13(16-11)9-4-2-1-3-5-9/h1-8H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7322 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -4.23604	SlogP: 2.3086	Reactive groups: 0

Topological Properties
Globularity: 0.0025651	Sterimol/B1: 2.3025	Sterimol/B2: 2.36306	Sterimol/B3: 3.68123
Sterimol/B4: 4.67873	Sterimol/L: 14.9667

Surface and Volume Properties
Accessible surface: 442.504	Positive charged surface: 245.716	Negative charged surface: 196.788	Volume: 220.25
Hydrophobic surface: 316.741	Hydrophilic surface: 125.763

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

Ions/Tautomers related molecules: no related molecules available.