MMsINC Database Search


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MMsINC code: MMs03781384

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

O=C1c2c(N3C1=Nc1c(cccc1C)C3=O)cccc2

InChI:

InChI=1/C16H10N2O2/c1-9-5-4-7-11-13(9)17-15-14(19)10-6-2-3-8-12(10)18(15)16(11)20/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5934 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.52354	SlogP: 2.88172	Reactive groups: 0

Topological Properties
Globularity: 0.00459592	Sterimol/B1: 2.10383	Sterimol/B2: 2.51217	Sterimol/B3: 2.8611
Sterimol/B4: 6.62155	Sterimol/L: 14.2127

Surface and Volume Properties
Accessible surface: 458.543	Positive charged surface: 248.838	Negative charged surface: 209.705	Volume: 240.5
Hydrophobic surface: 362.432	Hydrophilic surface: 96.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.