MMsINC Database Search


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MMsINC code: MMs03345922

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccc(cc1N=Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C15H14N2O2/c1-10-6-7-15(19)14(8-10)17-16-13-5-3-4-12(9-13)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)=76.1169 kcal/mol

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

Topological Properties
Globularity: 0.00849339	Sterimol/B1: 2.02969	Sterimol/B2: 2.50909	Sterimol/B3: 2.5584
Sterimol/B4: 7.50283	Sterimol/L: 15.0629

Surface and Volume Properties
Accessible surface: 505.575	Positive charged surface: 280.805	Negative charged surface: 224.77	Volume: 250
Hydrophobic surface: 419.351	Hydrophilic surface: 86.224

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.