MMsINC Database Search


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MMsINC code: MMs02120884

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1CCOC1(C)c1cc2c([n+]([O-])c3c(cccc3)c2C#N)cc1

InChI:

InChI=1/C18H14N2O3/c1-18(22-8-9-23-18)12-6-7-17-14(10-12)15(11-19)13-4-2-3-5-16(13)20(17)21/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.307 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -5.29517	SlogP: 3.02908	Reactive groups: 0

Topological Properties
Globularity: 0.0627396	Sterimol/B1: 2.0188	Sterimol/B2: 4.81574	Sterimol/B3: 5.56198
Sterimol/B4: 5.59024	Sterimol/L: 15.3804

Surface and Volume Properties
Accessible surface: 517.639	Positive charged surface: 294.743	Negative charged surface: 212.539	Volume: 285
Hydrophobic surface: 393.999	Hydrophilic surface: 123.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.