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MMsINC code: MMs02273191

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

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

InChI:

InChI=1/C14H13N3O5/c18-12(19)6-5-10(14(21)22)17-13(20)11-7-15-8-3-1-2-4-9(8)16-11/h1-4,7,10H,5-6H2,(H,17,20)(H,18,19)(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2288 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -1.0585	SlogP: 0.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0824269	Sterimol/B1: 3.18716	Sterimol/B2: 3.6814	Sterimol/B3: 4.64347
Sterimol/B4: 5.5354	Sterimol/L: 14.5921

Surface and Volume Properties
Accessible surface: 527.853	Positive charged surface: 311.983	Negative charged surface: 215.87	Volume: 263.625
Hydrophobic surface: 267.724	Hydrophilic surface: 260.129

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

MMs02273192
NCID-ZINC01626855