MMsINC Database Search


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MMsINC code: MMs01558826

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(CC)c1cc(ccc1O)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O2/c1-2-22-15-9-11(7-8-14(15)21)10-17-20-16-18-12-5-3-4-6-13(12)19-16/h3-10,21H,2H2,1H3,(H2,18,19,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9458 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.04399	SlogP: 3.1132	Reactive groups: 0

Topological Properties
Globularity: 0.00406123	Sterimol/B1: 2.3882	Sterimol/B2: 2.38877	Sterimol/B3: 2.64044
Sterimol/B4: 6.40614	Sterimol/L: 19.0553

Surface and Volume Properties
Accessible surface: 573.775	Positive charged surface: 378.576	Negative charged surface: 195.199	Volume: 284.625
Hydrophobic surface: 388.733	Hydrophilic surface: 185.042

Pharmacophoric Properties
Hydrogen bond donors: 4	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.