MMsINC Database Search


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MMsINC code: MMs00599343

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1cc(ccc1\N=C\c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C17H16N2O/c1-11-7-8-16(17(20)9-11)18-10-14-12(2)19-15-6-4-3-5-13(14)15/h3-10,19-20H,1-2H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6119 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.02488	SlogP: 4.24094	Reactive groups: 0

Topological Properties
Globularity: 0.0326894	Sterimol/B1: 2.88374	Sterimol/B2: 3.33081	Sterimol/B3: 3.8352
Sterimol/B4: 6.0199	Sterimol/L: 16.1558

Surface and Volume Properties
Accessible surface: 516.364	Positive charged surface: 307.413	Negative charged surface: 203.576	Volume: 269.25
Hydrophobic surface: 432.801	Hydrophilic surface: 83.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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.