MMsINC Database Search


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MMsINC code: MMs00117952

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

OC(=O)c1ccccc1\C=N\NC(=O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C17H14N4O3/c22-16(10-21-11-18-14-7-3-4-8-15(14)21)20-19-9-12-5-1-2-6-13(12)17(23)24/h1-9,11H,10H2,(H,20,22)(H,23,24)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2885 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -3.8477	SlogP: 2.1512	Reactive groups: 0

Topological Properties
Globularity: 0.0679976	Sterimol/B1: 2.49269	Sterimol/B2: 3.75316	Sterimol/B3: 5.19951
Sterimol/B4: 6.54053	Sterimol/L: 17.0444

Surface and Volume Properties
Accessible surface: 583.426	Positive charged surface: 348.149	Negative charged surface: 235.277	Volume: 296.5
Hydrophobic surface: 393.661	Hydrophilic surface: 189.765

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00117953
ASINEX-ZINC00319653