MMsINC Database Search


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MMsINC code: MMs02351095

Type: Neutral
Formula: C₁₆H₁₀N₂O

SMILES:

O=C1Nc2nc3c(cc2-c2c1cccc2)cccc3

InChI:

InChI=1/C16H10N2O/c19-16-12-7-3-2-6-11(12)13-9-10-5-1-4-8-14(10)17-15(13)18-16/h1-9H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0029 kcal/mol

Physical Properties
Molecular Weight: 246.269 g/mol	logS: -5.03555	SlogP: 3.4675	Reactive groups: 0

Topological Properties
Globularity: 7.72457e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09902	Sterimol/B3: 3.2544
Sterimol/B4: 5.94516	Sterimol/L: 14.1818

Surface and Volume Properties
Accessible surface: 443.278	Positive charged surface: 222.008	Negative charged surface: 204.663	Volume: 233.75
Hydrophobic surface: 342.74	Hydrophilic surface: 100.538

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.