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MMsINC code: MMs03144509

Type: Ionized
Formula: C₁₃H₁₆N₃O₃-

SMILES:

O=C(NNc1nc(cc(c1)C)C)\C(=C(\C(=O)[O-])/C)\C

InChI:

InChI=1/C13H17N3O3/c1-7-5-8(2)14-11(6-7)15-16-12(17)9(3)10(4)13(18)19/h5-6H,1-4H3,(H,14,15)(H,16,17)(H,18,19)/p-1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8142 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -1.9207	SlogP: 0.22784	Reactive groups: 0

Topological Properties
Globularity: 0.0628519	Sterimol/B1: 3.19452	Sterimol/B2: 3.99593	Sterimol/B3: 4.13251
Sterimol/B4: 6.13636	Sterimol/L: 14.6546

Surface and Volume Properties
Accessible surface: 509.416	Positive charged surface: 303.919	Negative charged surface: 205.498	Volume: 251.875
Hydrophobic surface: 370.742	Hydrophilic surface: 138.674

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

MMs03144508
PUBCHEM-ZINC04640522