MMsINC Database Search


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MMsINC code: MMs03251564

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

o1c(ccc1\C=N\Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H14N2O/c1-3-7-14(8-4-1)17-12-11-16(20-17)13-18-19-15-9-5-2-6-10-15/h1-13,19H/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1409 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.15366	SlogP: 4.3926	Reactive groups: 0

Topological Properties
Globularity: 2.6849e-07	Sterimol/B1: 2.09891	Sterimol/B2: 2.1012	Sterimol/B3: 2.85685
Sterimol/B4: 7.60478	Sterimol/L: 17.1148

Surface and Volume Properties
Accessible surface: 528.944	Positive charged surface: 297.343	Negative charged surface: 231.601	Volume: 269.375
Hydrophobic surface: 481.078	Hydrophilic surface: 47.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.