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MMsINC code: MMs02814435

Type: Tautomer
Formula: C₁₀H₁₄N₈O₂

SMILES:

O=C(N)/C(/NCCn1c2ncnc(N)c2nc1)=C(\O)/N

InChI:

InChI=1/C10H14N8O2/c11-7-5-10(16-3-15-7)18(4-17-5)2-1-14-6(8(12)19)9(13)20/h3-4,14,19H,1-2,12H2,(H2,13,20)(H2,11,15,16)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.135 kcal/mol

Physical Properties
Molecular Weight: 278.276 g/mol	logS: -1.43636	SlogP: -1.5644	Reactive groups: 1

Topological Properties
Globularity: 0.115181	Sterimol/B1: 2.44517	Sterimol/B2: 2.66412	Sterimol/B3: 5.53334
Sterimol/B4: 6.45211	Sterimol/L: 15.5298

Surface and Volume Properties
Accessible surface: 497.631	Positive charged surface: 378.583	Negative charged surface: 119.047	Volume: 241.25
Hydrophobic surface: 142.919	Hydrophilic surface: 354.712

Pharmacophoric Properties
Hydrogen bond donors: 5	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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Parent related molecule:

MMs02814434
PUBCHEM-ZINC01558130