MMsINC Database Search


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MMsINC code: MMs02375278

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

[O-][n+]1c2n(cc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C13H10N2O/c16-15-12(11-6-2-1-3-7-11)10-14-9-5-4-8-13(14)15/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0852 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -3.34419	SlogP: 2.286	Reactive groups: 0

Topological Properties
Globularity: 6.77782e-07	Sterimol/B1: 2.09722	Sterimol/B2: 2.09969	Sterimol/B3: 3.94348
Sterimol/B4: 4.2056	Sterimol/L: 13.687

Surface and Volume Properties
Accessible surface: 412.624	Positive charged surface: 181.828	Negative charged surface: 230.797	Volume: 205.375
Hydrophobic surface: 357.114	Hydrophilic surface: 55.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.