MMsINC Database Search


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MMsINC code: MMs00558175

Type: Tautomer
Formula: C₁₀H₁₃N₃O

SMILES:

O=C(\C=C(/Nc1ncccc1N)\C)C

InChI:

InChI=1/C10H13N3O/c1-7(6-8(2)14)13-10-9(11)4-3-5-12-10/h3-6H,11H2,1-2H3,(H,12,13)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0674 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -0.87278	SlogP: 1.5685	Reactive groups: 1

Topological Properties
Globularity: 0.0988657	Sterimol/B1: 2.19957	Sterimol/B2: 3.20858	Sterimol/B3: 4.71284
Sterimol/B4: 5.28113	Sterimol/L: 12.6291

Surface and Volume Properties
Accessible surface: 409.446	Positive charged surface: 280.085	Negative charged surface: 129.361	Volume: 190.625
Hydrophobic surface: 307.397	Hydrophilic surface: 102.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00558174
CHEMBLOCK-ZINC04576407