MMsINC Database Search


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MMsINC code: MMs03384081

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccccc2C)cc1

InChI:

InChI=1/C17H14N2O/c1-12-6-2-5-9-15(12)18-19-16-10-11-17(20)14-8-4-3-7-13(14)16/h2-11,20H,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4078 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.95408	SlogP: 5.26922	Reactive groups: 0

Topological Properties
Globularity: 0.00494066	Sterimol/B1: 2.16793	Sterimol/B2: 2.50634	Sterimol/B3: 2.81796
Sterimol/B4: 7.21367	Sterimol/L: 14.5441

Surface and Volume Properties
Accessible surface: 498.701	Positive charged surface: 263.481	Negative charged surface: 224.036	Volume: 263.125
Hydrophobic surface: 454.722	Hydrophilic surface: 43.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.