MMsINC Database Search


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MMsINC code: MMs03217656

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

Oc1cc2c3c4ncccc4ccc3[nH]c2cc1

InChI:

InChI=1/C15H10N2O/c18-10-4-6-12-11(8-10)14-13(17-12)5-3-9-2-1-7-16-15(9)14/h1-8,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6576 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -3.74805	SlogP: 3.5749	Reactive groups: 0

Topological Properties
Globularity: 0.00259627	Sterimol/B1: 2.16551	Sterimol/B2: 2.19096	Sterimol/B3: 3.20808
Sterimol/B4: 6.7233	Sterimol/L: 12.8277

Surface and Volume Properties
Accessible surface: 432.87	Positive charged surface: 250.555	Negative charged surface: 165.541	Volume: 221.625
Hydrophobic surface: 347.01	Hydrophilic surface: 85.86

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.