MMsINC Database Search


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

MMsINC code: MMs01772254

Type: Neutral
Formula: C₁₈H₁₀N₂O

SMILES:

O=C1n2c3c(nccc3c3c2cccc3)-c2c1cccc2

InChI:

InChI=1/C18H10N2O/c21-18-14-7-2-1-6-12(14)16-17-13(9-10-19-16)11-5-3-4-8-15(11)20(17)18/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3406 kcal/mol

Physical Properties
Molecular Weight: 270.291 g/mol	logS: -5.06222	SlogP: 3.8584	Reactive groups: 0

Topological Properties
Globularity: 3.25938e-07	Sterimol/B1: 2.09838	Sterimol/B2: 2.09853	Sterimol/B3: 4.42752
Sterimol/B4: 5.94681	Sterimol/L: 14.2502

Surface and Volume Properties
Accessible surface: 461.335	Positive charged surface: 239.489	Negative charged surface: 204.343	Volume: 254.375
Hydrophobic surface: 411.831	Hydrophilic surface: 49.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.