MMsINC Database Search


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MMsINC code: MMs03572088

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1cc(ccc1-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C14H12N2O/c1-9-6-7-10(13(17)8-9)14-15-11-4-2-3-5-12(11)16-14/h2-8,17H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4035 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.60221	SlogP: 3.24392	Reactive groups: 0

Topological Properties
Globularity: 0.00580539	Sterimol/B1: 2.16778	Sterimol/B2: 2.51181	Sterimol/B3: 3.84824
Sterimol/B4: 4.19934	Sterimol/L: 14.6654

Surface and Volume Properties
Accessible surface: 450.85	Positive charged surface: 265.543	Negative charged surface: 185.307	Volume: 219.375
Hydrophobic surface: 379.826	Hydrophilic surface: 71.024

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.