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MMsINC code: MMs03083850

Type: Tautomer
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1ccc(OC)cc1\C=N/Nc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.555 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.12911	SlogP: 3.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0278617	Sterimol/B1: 2.33012	Sterimol/B2: 2.43781	Sterimol/B3: 3.49426
Sterimol/B4: 8.82781	Sterimol/L: 16.3774

Surface and Volume Properties
Accessible surface: 551.844	Positive charged surface: 393.196	Negative charged surface: 158.649	Volume: 280.5
Hydrophobic surface: 436.975	Hydrophilic surface: 114.869

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs03083849
PUBCHEM-ZINC03902299