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MMsINC code: MMs03239845

Type: Ionized
Formula: C₁₂H₁₂N₃O₂-

SMILES:

O=C([O-])CCn1cc(nc1)-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8342 kcal/mol

Physical Properties
Molecular Weight: 230.247 g/mol	logS: -2.13738	SlogP: 0.5387	Reactive groups: 0

Topological Properties
Globularity: 0.0321327	Sterimol/B1: 2.72185	Sterimol/B2: 2.90783	Sterimol/B3: 3.34389
Sterimol/B4: 5.08666	Sterimol/L: 15.5732

Surface and Volume Properties
Accessible surface: 452.97	Positive charged surface: 275.835	Negative charged surface: 177.135	Volume: 220.5
Hydrophobic surface: 268.234	Hydrophilic surface: 184.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03239844
PUBCHEM-ZINC05323270