MMsINC Database Search


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MMsINC code: MMs00825944

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C)c1cc(N=Nc2ccccc2)cc(C=O)c1O

InChI:

InChI=1/C14H12N2O3/c1-19-13-8-12(7-10(9-17)14(13)18)16-15-11-5-3-2-4-6-11/h2-9,18H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6999 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.97222	SlogP: 3.6287	Reactive groups: 1

Topological Properties
Globularity: 0.00555989	Sterimol/B1: 2.15045	Sterimol/B2: 2.36621	Sterimol/B3: 2.38275
Sterimol/B4: 8.68709	Sterimol/L: 14.537

Surface and Volume Properties
Accessible surface: 496.83	Positive charged surface: 313.635	Negative charged surface: 183.195	Volume: 239.75
Hydrophobic surface: 384.278	Hydrophilic surface: 112.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.