MMsINC Database Search


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MMsINC code: MMs01835966

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N/n1c2c(nc1N)cccc2

InChI:

InChI=1/C16H16N4O2/c1-21-14-8-7-11(9-15(14)22-2)10-18-20-13-6-4-3-5-12(13)19-16(20)17/h3-10H,1-2H3,(H2,17,19)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.991 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.12911	SlogP: 2.5179	Reactive groups: 0

Topological Properties
Globularity: 0.150386	Sterimol/B1: 2.39889	Sterimol/B2: 4.01165	Sterimol/B3: 4.66952
Sterimol/B4: 8.51519	Sterimol/L: 14.714

Surface and Volume Properties
Accessible surface: 521.119	Positive charged surface: 377.676	Negative charged surface: 143.443	Volume: 279.375
Hydrophobic surface: 394.481	Hydrophilic surface: 126.638

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.