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MMsINC code: MMs00353269

Type: Neutral
Formula: C₁₇H₁₂N₆O₂

SMILES:

OC(=O)c1ccc(cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H12N6O2/c24-16(25)11-7-5-10(6-8-11)9-18-22-17-20-15-14(21-23-17)12-3-1-2-4-13(12)19-15/h1-9H,(H,24,25)(H2,19,20,22,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8239 kcal/mol

Physical Properties
Molecular Weight: 332.323 g/mol	logS: -5.34361	SlogP: 2.6503	Reactive groups: 0

Topological Properties
Globularity: 1.65291e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10422	Sterimol/B3: 2.46626
Sterimol/B4: 6.19976	Sterimol/L: 20.2612

Surface and Volume Properties
Accessible surface: 586.053	Positive charged surface: 326.3	Negative charged surface: 253.909	Volume: 296.5
Hydrophobic surface: 342.501	Hydrophilic surface: 243.552

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs00353270
ASINEX-ZINC04577529