MMsINC Database Search


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MMsINC code: MMs02814436

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/h3-4,6,14H,1-2H2,(H2,12,19)(H2,13,20)(H2,11,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9214 kcal/mol

Physical Properties
Molecular Weight: 278.276 g/mol	logS: -1.72215	SlogP: -2.3963	Reactive groups: 0

Topological Properties
Globularity: 0.0694752	Sterimol/B1: 2.52208	Sterimol/B2: 2.63841	Sterimol/B3: 4.00042
Sterimol/B4: 6.47162	Sterimol/L: 15.4014

Surface and Volume Properties
Accessible surface: 498.325	Positive charged surface: 364.575	Negative charged surface: 133.75	Volume: 239.75
Hydrophobic surface: 137.238	Hydrophilic surface: 361.087

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02814434
PUBCHEM-ZINC01558130