MMsINC Database Search


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MMsINC code: MMs02212455

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(C)c1cc(\N=C/c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C16H14N2O/c1-19-14-6-4-5-13(9-14)17-10-12-11-18-16-8-3-2-7-15(12)16/h2-11,18H,1H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0593 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.6499	SlogP: 3.9271	Reactive groups: 0

Topological Properties
Globularity: 0.0735877	Sterimol/B1: 2.41782	Sterimol/B2: 3.43589	Sterimol/B3: 4.99626
Sterimol/B4: 5.50849	Sterimol/L: 14.8819

Surface and Volume Properties
Accessible surface: 475.247	Positive charged surface: 303.997	Negative charged surface: 165.46	Volume: 251.125
Hydrophobic surface: 396.099	Hydrophilic surface: 79.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.