MMsINC Database Search


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MMsINC code: MMs01074116

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1ccccc1\C=N\c1cc2c(nc(cc2)C)cc1

InChI:

InChI=1/C17H14N2O/c1-12-6-7-13-10-15(8-9-16(13)19-12)18-11-14-4-2-3-5-17(14)20/h2-11,20H,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7188 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.8496	SlogP: 3.99942	Reactive groups: 0

Topological Properties
Globularity: 0.0192391	Sterimol/B1: 2.68986	Sterimol/B2: 2.86291	Sterimol/B3: 3.68316
Sterimol/B4: 4.51641	Sterimol/L: 17.2642

Surface and Volume Properties
Accessible surface: 517.374	Positive charged surface: 304.597	Negative charged surface: 207.185	Volume: 263.5
Hydrophobic surface: 448.278	Hydrophilic surface: 69.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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.