MMsINC Database Search


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MMsINC code: MMs00093745

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2nc(nc(c2cc1C)C)-c1ccccc1

InChI:

InChI=1/C14H12N2O/c1-9-8-12-10(2)15-13(16-14(12)17-9)11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7687 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -5.81001	SlogP: 3.50664	Reactive groups: 0

Topological Properties
Globularity: 0.00903269	Sterimol/B1: 2.51208	Sterimol/B2: 2.51518	Sterimol/B3: 2.54344
Sterimol/B4: 6.72163	Sterimol/L: 14.6432

Surface and Volume Properties
Accessible surface: 455.153	Positive charged surface: 260.469	Negative charged surface: 183.334	Volume: 224.625
Hydrophobic surface: 405.38	Hydrophilic surface: 49.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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.