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MMsINC code: MMs02688084

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1ccccc1C

InChI:

InChI=1/C15H16N2O/c1-10-8-12(3)16-14(9-10)17-15(18)13-7-5-4-6-11(13)2/h4-9H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4483 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.66922	SlogP: 3.25916	Reactive groups: 0

Topological Properties
Globularity: 0.0115567	Sterimol/B1: 2.42008	Sterimol/B2: 2.48563	Sterimol/B3: 2.62024
Sterimol/B4: 6.69457	Sterimol/L: 14.6667

Surface and Volume Properties
Accessible surface: 483.667	Positive charged surface: 302.239	Negative charged surface: 181.428	Volume: 246.5
Hydrophobic surface: 445.181	Hydrophilic surface: 38.486

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.