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MMsINC code: MMs03469947

Type: Neutral
Formula: C₁₇H₁₆N₈O

SMILES:

O\C(=C/1\N=C2CC(C=CC2=N\1)=C(N)N)\c1[nH]c2cc(ccc2n1)C(N)=N

InChI:

InChI=1/C17H16N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-5,26H,6,20-21H2,(H3,18,19)(H,22,24)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0458 kcal/mol

Physical Properties
Molecular Weight: 348.37 g/mol	logS: -3.92155	SlogP: 1.01557	Reactive groups: 0

Topological Properties
Globularity: 0.00133595	Sterimol/B1: 2.36299	Sterimol/B2: 2.36711	Sterimol/B3: 2.45031
Sterimol/B4: 6.78415	Sterimol/L: 19.8336

Surface and Volume Properties
Accessible surface: 590.92	Positive charged surface: 388.993	Negative charged surface: 201.927	Volume: 312.375
Hydrophobic surface: 240.089	Hydrophilic surface: 350.831

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03469949
PUBCHEM-ZINC05974289