MMsINC Database Search


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MMsINC code: MMs02676656

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1ccccc1-c1n(ncc1)-c1ccccc1

InChI:

InChI=1/C15H12N2O/c18-15-9-5-4-8-13(15)14-10-11-16-17(14)12-6-2-1-3-7-12/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.52 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.57202	SlogP: 3.2449	Reactive groups: 0

Topological Properties
Globularity: 0.150339	Sterimol/B1: 2.8834	Sterimol/B2: 3.13232	Sterimol/B3: 3.90366
Sterimol/B4: 7.68365	Sterimol/L: 11.881

Surface and Volume Properties
Accessible surface: 442.776	Positive charged surface: 264.228	Negative charged surface: 178.548	Volume: 234.875
Hydrophobic surface: 387.341	Hydrophilic surface: 55.435

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

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Ions/Tautomers related molecules: no related molecules available.