MMsINC Database Search


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MMsINC code: MMs02816538

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

OCc1c2[nH]c3c(c2c2c(c1)ccnc2)cccc3

InChI:

InChI=1/C16H12N2O/c19-9-11-7-10-5-6-17-8-13(10)15-12-3-1-2-4-14(12)18-16(11)15/h1-8,18-19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4988 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.91222	SlogP: 3.628	Reactive groups: 0

Topological Properties
Globularity: 0.00648007	Sterimol/B1: 2.37336	Sterimol/B2: 2.37675	Sterimol/B3: 4.40889
Sterimol/B4: 6.25538	Sterimol/L: 12.634

Surface and Volume Properties
Accessible surface: 449.713	Positive charged surface: 271.69	Negative charged surface: 156.546	Volume: 237.875
Hydrophobic surface: 365.174	Hydrophilic surface: 84.539

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.