MMsINC Database Search


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MMsINC code: MMs03345900

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccc(cc1N=Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C15H14N2O2/c1-10-3-8-15(19)14(9-10)17-16-13-6-4-12(5-7-13)11(2)18/h3-9,19H,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7589 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.70192	SlogP: 4.31862	Reactive groups: 0

Topological Properties
Globularity: 0.00689993	Sterimol/B1: 2.22845	Sterimol/B2: 2.30233	Sterimol/B3: 2.51213
Sterimol/B4: 6.65604	Sterimol/L: 15.8753

Surface and Volume Properties
Accessible surface: 505.816	Positive charged surface: 280.23	Negative charged surface: 225.586	Volume: 249
Hydrophobic surface: 419.55	Hydrophilic surface: 86.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.