MMsINC Database Search


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MMsINC code: MMs00592546

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1ccc(OC)cc1)cc(N)cc2

InChI:

InChI=1/C14H12N2O2/c1-17-11-5-2-9(3-6-11)14-16-12-8-10(15)4-7-13(12)18-14/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4795 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.47181	SlogP: 3.0856	Reactive groups: 0

Topological Properties
Globularity: 0.00307651	Sterimol/B1: 2.37451	Sterimol/B2: 2.37588	Sterimol/B3: 2.99336
Sterimol/B4: 4.92164	Sterimol/L: 16.6365

Surface and Volume Properties
Accessible surface: 469.03	Positive charged surface: 311.731	Negative charged surface: 157.299	Volume: 229.75
Hydrophobic surface: 358.376	Hydrophilic surface: 110.654

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.