MMsINC Database Search


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

MMsINC code: MMs03853107

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=Cc1c2cc(ccc2[nH]c1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C18H12N2O/c21-11-15-10-20-18-6-5-12(8-16(15)18)14-7-13-3-1-2-4-17(13)19-9-14/h1-11,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1401 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -4.69581	SlogP: 4.1956	Reactive groups: 1

Topological Properties
Globularity: 2.58084e-07	Sterimol/B1: 2.09974	Sterimol/B2: 2.10045	Sterimol/B3: 3.93379
Sterimol/B4: 5.18031	Sterimol/L: 16.0152

Surface and Volume Properties
Accessible surface: 496.97	Positive charged surface: 252.083	Negative charged surface: 222.437	Volume: 263.25
Hydrophobic surface: 365.325	Hydrophilic surface: 131.645

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.