MMsINC Database Search


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MMsINC code: MMs00063405

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)ccc1O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1455 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.5334	SlogP: 3.09102	Reactive groups: 0

Topological Properties
Globularity: 0.0051331	Sterimol/B1: 2.15971	Sterimol/B2: 2.50789	Sterimol/B3: 3.77337
Sterimol/B4: 5.0019	Sterimol/L: 14.9035

Surface and Volume Properties
Accessible surface: 467.533	Positive charged surface: 291.695	Negative charged surface: 175.838	Volume: 227.25
Hydrophobic surface: 332.223	Hydrophilic surface: 135.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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.