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MMsINC code: MMs02348697

Type: Ionized
Formula: C₁₃H₁₂N₃O₃-

SMILES:

O=C(NC(CC)C(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C13H13N3O3/c1-2-8(13(18)19)16-12(17)11-7-14-9-5-3-4-6-10(9)15-11/h3-8H,2H2,1H3,(H,16,17)(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1713 kcal/mol

Physical Properties
Molecular Weight: 258.257 g/mol	logS: -1.7684	SlogP: -0.1119	Reactive groups: 0

Topological Properties
Globularity: 0.0596947	Sterimol/B1: 2.37295	Sterimol/B2: 3.39247	Sterimol/B3: 4.47114
Sterimol/B4: 5.72997	Sterimol/L: 14.0101

Surface and Volume Properties
Accessible surface: 475.642	Positive charged surface: 274.129	Negative charged surface: 201.513	Volume: 236.875
Hydrophobic surface: 298.001	Hydrophilic surface: 177.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02348696
NCID-ZINC01724770