MMsINC Database Search


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MMsINC code: MMs00117953

Type: Ionized
Formula: C₁₇H₁₃N₄O₃-

SMILES:

O=C([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)/p-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0527 kcal/mol

Physical Properties
Molecular Weight: 321.316 g/mol	logS: -4.10815	SlogP: 0.8165	Reactive groups: 0

Topological Properties
Globularity: 0.0831696	Sterimol/B1: 2.19719	Sterimol/B2: 3.42242	Sterimol/B3: 5.6671
Sterimol/B4: 6.08727	Sterimol/L: 16.5007

Surface and Volume Properties
Accessible surface: 576.319	Positive charged surface: 300.36	Negative charged surface: 275.96	Volume: 293.875
Hydrophobic surface: 396.603	Hydrophilic surface: 179.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00117952
ASINEX-ZINC00319653