MMsINC Database Search


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MMsINC code: MMs02520138

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1n(nc(C)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-12-15(13-8-4-2-5-9-13)16(19)18(17-12)14-10-6-3-7-11-14/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7643 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.22787	SlogP: 3.55332	Reactive groups: 0

Topological Properties
Globularity: 0.0743656	Sterimol/B1: 2.32401	Sterimol/B2: 3.39188	Sterimol/B3: 3.5048
Sterimol/B4: 6.64123	Sterimol/L: 15.2505

Surface and Volume Properties
Accessible surface: 486.181	Positive charged surface: 269.363	Negative charged surface: 216.818	Volume: 253.375
Hydrophobic surface: 442.224	Hydrophilic surface: 43.957

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.