MMsINC Database Search


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MMsINC code: MMs02289946

Type: Neutral
Formula: C₁₆H₁₁N₅O₃

SMILES:

O1c2c(C3c4c(NC(=O)C3C(=O)N)c(C#N)c(nc14)N)cccc2

InChI:

InChI=1/C16H11N5O3/c17-5-7-12-10-9(11(14(19)22)15(23)20-12)6-3-1-2-4-8(6)24-16(10)21-13(7)18/h1-4,9,11H,(H2,18,21)(H2,19,22)(H,20,23)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5265 kcal/mol

Physical Properties
Molecular Weight: 321.296 g/mol	logS: -3.43348	SlogP: 0.826684	Reactive groups: 0

Topological Properties
Globularity: 0.0475841	Sterimol/B1: 2.38455	Sterimol/B2: 3.6679	Sterimol/B3: 4.18817
Sterimol/B4: 6.89158	Sterimol/L: 13.2314

Surface and Volume Properties
Accessible surface: 494.25	Positive charged surface: 275.309	Negative charged surface: 218.94	Volume: 269
Hydrophobic surface: 189.454	Hydrophilic surface: 304.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02289947
NCID-ZINC01650200