MMsINC Database Search


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MMsINC code: MMs00131814

Type: Neutral
Formula: C₁₆H₁₆N₆O₂

SMILES:

O(CC)c1ccccc1NC(=O)Cn1nc(nn1)-c1cccnc1

InChI:

InChI=1/C16H16N6O2/c1-2-24-14-8-4-3-7-13(14)18-15(23)11-22-20-16(19-21-22)12-6-5-9-17-10-12/h3-10H,2,11H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5648 kcal/mol

Physical Properties
Molecular Weight: 324.344 g/mol	logS: -3.03101	SlogP: 2.0389	Reactive groups: 0

Topological Properties
Globularity: 0.0616469	Sterimol/B1: 2.0648	Sterimol/B2: 3.5269	Sterimol/B3: 4.56722
Sterimol/B4: 8.26903	Sterimol/L: 18.0259

Surface and Volume Properties
Accessible surface: 590.752	Positive charged surface: 387.55	Negative charged surface: 203.202	Volume: 303.25
Hydrophobic surface: 451.149	Hydrophilic surface: 139.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.