MMsINC Database Search


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MMsINC code: MMs00148514

Type: Neutral
Formula: C₁₉H₁₆N₆O₃

SMILES:

o1nc(-c2nc3c(n2CC(=O)Nc2cc(ccc2)C(=O)C)cccc3)c(n1)N

InChI:

InChI=1/C19H16N6O3/c1-11(26)12-5-4-6-13(9-12)21-16(27)10-25-15-8-3-2-7-14(15)22-19(25)17-18(20)24-28-23-17/h2-9H,10H2,1H3,(H2,20,24)(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.645 kcal/mol

Physical Properties
Molecular Weight: 376.376 g/mol	logS: -5.33306	SlogP: 2.7762	Reactive groups: 0

Topological Properties
Globularity: 0.1644	Sterimol/B1: 2.2382	Sterimol/B2: 5.09756	Sterimol/B3: 6.14666
Sterimol/B4: 6.97564	Sterimol/L: 14.7213

Surface and Volume Properties
Accessible surface: 626.01	Positive charged surface: 370.489	Negative charged surface: 255.521	Volume: 335.75
Hydrophobic surface: 392.942	Hydrophilic surface: 233.068

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.