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MMsINC code: MMs02290045

Type: Ionized
Formula: C₁₃H₁₀N₅O₃-

SMILES:

O=C1NC(=Nc2n(cnc12)CC(=O)[O-])Nc1ccccc1

InChI:

InChI=1/C13H11N5O3/c19-9(20)6-18-7-14-10-11(18)16-13(17-12(10)21)15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,19,20)(H2,15,16,17,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2292 kcal/mol

Physical Properties
Molecular Weight: 284.255 g/mol	logS: -3.07523	SlogP: -0.2576	Reactive groups: 0

Topological Properties
Globularity: 0.021956	Sterimol/B1: 2.90536	Sterimol/B2: 3.31805	Sterimol/B3: 3.32202
Sterimol/B4: 7.28885	Sterimol/L: 13.8547

Surface and Volume Properties
Accessible surface: 484.728	Positive charged surface: 250.357	Negative charged surface: 234.371	Volume: 245.75
Hydrophobic surface: 271.482	Hydrophilic surface: 213.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02290044
NCID-ZINC01650298