MMsINC Database Search


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MMsINC code: MMs02760428

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1ccccc1-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C14H12N2O/c1-9-6-7-11-12(8-9)16-14(15-11)10-4-2-3-5-13(10)17/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)=51.3651 kcal/mol

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

Topological Properties
Globularity: 0.00587312	Sterimol/B1: 2.09764	Sterimol/B2: 2.50456	Sterimol/B3: 3.20951
Sterimol/B4: 5.06474	Sterimol/L: 14.8744

Surface and Volume Properties
Accessible surface: 446.974	Positive charged surface: 262.425	Negative charged surface: 184.549	Volume: 219.625
Hydrophobic surface: 376.761	Hydrophilic surface: 70.213

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.