MMsINC Database Search


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MMsINC code: MMs03175119

Type: Ionized
Formula: C₈H₈N₅O₂-

SMILES:

O=C([O-])CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.97861 kcal/mol

Physical Properties
Molecular Weight: 206.185 g/mol	logS: -1.5363	SlogP: -1.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0537047	Sterimol/B1: 2.55818	Sterimol/B2: 2.94922	Sterimol/B3: 3.05936
Sterimol/B4: 6.12129	Sterimol/L: 13.1043

Surface and Volume Properties
Accessible surface: 389.959	Positive charged surface: 260.724	Negative charged surface: 129.234	Volume: 175.75
Hydrophobic surface: 132.018	Hydrophilic surface: 257.941

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

search links for this molecule:

Parent related molecule:

MMs03175118
PUBCHEM-ZINC04822263