MMsINC Database Search


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

MMsINC code: MMs03882763

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1)-c1ccccc1

InChI:

InChI=1/C15H11NO/c17-10-13-9-16-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11/h1-10,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6193 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.10727	SlogP: 3.6474	Reactive groups: 1

Topological Properties
Globularity: 5.09959e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10453	Sterimol/B3: 3.9214
Sterimol/B4: 5.33428	Sterimol/L: 13.7767

Surface and Volume Properties
Accessible surface: 435.012	Positive charged surface: 207.775	Negative charged surface: 210.323	Volume: 219.75
Hydrophobic surface: 323.66	Hydrophilic surface: 111.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.