MMsINC Database Search


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MMsINC code: MMs02005684

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

Oc1ccc(N=Nc2cc(ccc2)C)cc1C=O

InChI:

InChI=1/C14H12N2O2/c1-10-3-2-4-12(7-10)15-16-13-5-6-14(18)11(8-13)9-17/h2-9,18H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6737 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.39576	SlogP: 3.92852	Reactive groups: 1

Topological Properties
Globularity: 0.00469179	Sterimol/B1: 2.20456	Sterimol/B2: 2.51096	Sterimol/B3: 3.06467
Sterimol/B4: 5.78091	Sterimol/L: 15.4116

Surface and Volume Properties
Accessible surface: 480.157	Positive charged surface: 274.005	Negative charged surface: 206.152	Volume: 233.5
Hydrophobic surface: 374.596	Hydrophilic surface: 105.561

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.