MMsINC Database Search


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MMsINC code: MMs01085893

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

o1nc(cc1-c1c2c([nH]c1)cccc2)C(=O)N\N=C(/CC)\C

InChI:

InChI=1/C16H16N4O2/c1-3-10(2)18-19-16(21)14-8-15(22-20-14)12-9-17-13-7-5-4-6-11(12)13/h4-9,17H,3H2,1-2H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7722 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.76989	SlogP: 3.3386	Reactive groups: 0

Topological Properties
Globularity: 0.018961	Sterimol/B1: 2.77264	Sterimol/B2: 3.49234	Sterimol/B3: 3.96469
Sterimol/B4: 5.13138	Sterimol/L: 19.0254

Surface and Volume Properties
Accessible surface: 568.295	Positive charged surface: 315.901	Negative charged surface: 247.547	Volume: 284.875
Hydrophobic surface: 400.978	Hydrophilic surface: 167.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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.