MMsINC Database Search


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MMsINC code: MMs02435467

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C(Nc1cc2[n+]([O-])c3c(cc2cc1)cccc3)C

InChI:

InChI=1/C15H12N2O2/c1-10(18)16-13-7-6-12-8-11-4-2-3-5-14(11)17(19)15(12)9-13/h2-9H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7386 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.36284	SlogP: 2.5848	Reactive groups: 0

Topological Properties
Globularity: 0.00868648	Sterimol/B1: 2.54104	Sterimol/B2: 2.57063	Sterimol/B3: 3.9823
Sterimol/B4: 4.88595	Sterimol/L: 15.6502

Surface and Volume Properties
Accessible surface: 458.327	Positive charged surface: 243.195	Negative charged surface: 204.585	Volume: 239.25
Hydrophobic surface: 376.65	Hydrophilic surface: 81.677

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.