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MMsINC code: MMs03808909

Type: Tautomer
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C(N)/C(=C(/O)\N)/Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13N3O2/c13-11(16)9(12(14)17)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,15-16H,5,13H2,(H2,14,17)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4786 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -1.92518	SlogP: 0.92397	Reactive groups: 1

Topological Properties
Globularity: 0.117927	Sterimol/B1: 3.2617	Sterimol/B2: 3.2959	Sterimol/B3: 3.4409
Sterimol/B4: 5.98651	Sterimol/L: 11.6114

Surface and Volume Properties
Accessible surface: 416.951	Positive charged surface: 259.3	Negative charged surface: 152.98	Volume: 213.875
Hydrophobic surface: 209.145	Hydrophilic surface: 207.806

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03808907
PUBCHEM-ZINC06583675