MMsINC Database Search


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MMsINC code: MMs02212368

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccc(N=Nc2cc(C)c(cc2)C)cc1C=O

InChI:

InChI=1/C15H14N2O2/c1-10-3-4-13(7-11(10)2)16-17-14-5-6-15(19)12(8-14)9-18/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)=71.8544 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.86968	SlogP: 4.23694	Reactive groups: 1

Topological Properties
Globularity: 0.00651393	Sterimol/B1: 2.23147	Sterimol/B2: 2.51698	Sterimol/B3: 3.43206
Sterimol/B4: 5.35694	Sterimol/L: 15.6818

Surface and Volume Properties
Accessible surface: 504.467	Positive charged surface: 290.307	Negative charged surface: 214.16	Volume: 247.875
Hydrophobic surface: 398.503	Hydrophilic surface: 105.964

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.