MMsINC Database Search


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MMsINC code: MMs02928813

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCc1cn(nc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2964 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.1368	SlogP: 2.93912	Reactive groups: 0

Topological Properties
Globularity: 0.0563394	Sterimol/B1: 2.34929	Sterimol/B2: 2.94978	Sterimol/B3: 5.25348
Sterimol/B4: 5.91971	Sterimol/L: 18.9261

Surface and Volume Properties
Accessible surface: 568.553	Positive charged surface: 343.501	Negative charged surface: 225.052	Volume: 285.5
Hydrophobic surface: 449.631	Hydrophilic surface: 118.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.