MMsINC Database Search


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MMsINC code: MMs02625784

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C1N(CC\C(=N/NC(=O)N)\C)C(=O)c2c1c(ccc2)C

InChI:

InChI=1/C14H16N4O3/c1-8-4-3-5-10-11(8)13(20)18(12(10)19)7-6-9(2)16-17-14(15)21/h3-5H,6-7H2,1-2H3,(H3,15,17,21)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8793 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -2.95575	SlogP: 1.02532	Reactive groups: 0

Topological Properties
Globularity: 0.0276362	Sterimol/B1: 2.02429	Sterimol/B2: 2.6392	Sterimol/B3: 3.09182
Sterimol/B4: 7.07559	Sterimol/L: 16.5369

Surface and Volume Properties
Accessible surface: 529.498	Positive charged surface: 319.123	Negative charged surface: 210.374	Volume: 266.5
Hydrophobic surface: 317.45	Hydrophilic surface: 212.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.