MMsINC Database Search


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MMsINC code: MMs01634606

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(C)c1ccccc1/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C16H16N4O/c1-11(12-7-3-6-10-15(12)21-2)19-20-16-17-13-8-4-5-9-14(13)18-16/h3-10H,1-2H3,(H2,17,18,20)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0277 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.38489	SlogP: 3.4076	Reactive groups: 0

Topological Properties
Globularity: 0.00566027	Sterimol/B1: 1.969	Sterimol/B2: 2.36881	Sterimol/B3: 2.51269
Sterimol/B4: 7.72123	Sterimol/L: 16.5428

Surface and Volume Properties
Accessible surface: 527.536	Positive charged surface: 342.632	Negative charged surface: 184.904	Volume: 274.75
Hydrophobic surface: 447.49	Hydrophilic surface: 80.046

Pharmacophoric Properties
Hydrogen bond donors: 3	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.