MMsINC Database Search


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MMsINC code: MMs03302721

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

Oc1ccc(cc1N=Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C19H16N2O/c1-14-7-10-17(11-8-14)20-21-18-13-16(9-12-19(18)22)15-5-3-2-4-6-15/h2-13,22H,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3207 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.81603	SlogP: 5.78302	Reactive groups: 0

Topological Properties
Globularity: 0.00319509	Sterimol/B1: 2.18736	Sterimol/B2: 2.51332	Sterimol/B3: 4.30669
Sterimol/B4: 6.61578	Sterimol/L: 17.3834

Surface and Volume Properties
Accessible surface: 559.756	Positive charged surface: 289.858	Negative charged surface: 258.713	Volume: 293.125
Hydrophobic surface: 513.95	Hydrophilic surface: 45.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.