MMsINC Database Search


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MMsINC code: MMs00506151

Type: Neutral
Formula: C₁₉H₁₆N₆O₄

SMILES:

o1nc(-c2nc3c(n2CC(=O)Nc2ccc(cc2)C(OC)=O)cccc3)c(n1)N

InChI:

InChI=1/C19H16N6O4/c1-28-19(27)11-6-8-12(9-7-11)21-15(26)10-25-14-5-3-2-4-13(14)22-18(25)16-17(20)24-29-23-16/h2-9H,10H2,1H3,(H2,20,24)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.558 kcal/mol

Physical Properties
Molecular Weight: 392.375 g/mol	logS: -5.40252	SlogP: 2.3602	Reactive groups: 0

Topological Properties
Globularity: 0.088651	Sterimol/B1: 2.5768	Sterimol/B2: 5.07971	Sterimol/B3: 5.9382
Sterimol/B4: 6.60573	Sterimol/L: 17.7054

Surface and Volume Properties
Accessible surface: 643.171	Positive charged surface: 411.838	Negative charged surface: 231.333	Volume: 344.875
Hydrophobic surface: 411.847	Hydrophilic surface: 231.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.