MMsINC Database Search


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MMsINC code: MMs02289947

Type: Tautomer
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/h1-4,9,20,23H,(H2,18,21)(H2,19,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8229 kcal/mol

Physical Properties
Molecular Weight: 321.296 g/mol	logS: -3.51682	SlogP: 1.45348	Reactive groups: 0

Topological Properties
Globularity: 0.0423628	Sterimol/B1: 3.30081	Sterimol/B2: 3.41175	Sterimol/B3: 4.31413
Sterimol/B4: 6.29259	Sterimol/L: 13.7258

Surface and Volume Properties
Accessible surface: 496.222	Positive charged surface: 305.225	Negative charged surface: 190.997	Volume: 270.875
Hydrophobic surface: 190.084	Hydrophilic surface: 306.138

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02289946
NCID-ZINC01650200