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MMsINC code: MMs02265279

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CC(O)=O

InChI:

InChI=1/C13H11N3O5/c17-11(18)5-9(13(20)21)16-12(19)10-6-14-7-3-1-2-4-8(7)15-10/h1-4,6,9H,5H2,(H,16,19)(H,17,18)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4198 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -0.85673	SlogP: 0.2875	Reactive groups: 0

Topological Properties
Globularity: 0.0885517	Sterimol/B1: 3.3201	Sterimol/B2: 3.90469	Sterimol/B3: 4.39961
Sterimol/B4: 4.72312	Sterimol/L: 14.3995

Surface and Volume Properties
Accessible surface: 495.522	Positive charged surface: 287.104	Negative charged surface: 208.418	Volume: 245.75
Hydrophobic surface: 246.34	Hydrophilic surface: 249.182

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02265280
NCID-ZINC01615668