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MMsINC code: MMs02899212

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

OC(=O)c1cc2ncnc(NCCCC(O)=O)c2cc1

InChI:

InChI=1/C13H13N3O4/c17-11(18)2-1-5-14-12-9-4-3-8(13(19)20)6-10(9)15-7-16-12/h3-4,6-7H,1-2,5H2,(H,17,18)(H,19,20)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2218 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.29107	SlogP: 1.6047	Reactive groups: 0

Topological Properties
Globularity: 0.00899044	Sterimol/B1: 2.37417	Sterimol/B2: 2.37628	Sterimol/B3: 2.72924
Sterimol/B4: 7.03595	Sterimol/L: 17.1181

Surface and Volume Properties
Accessible surface: 493.994	Positive charged surface: 316.621	Negative charged surface: 171.837	Volume: 243.75
Hydrophobic surface: 221.309	Hydrophilic surface: 272.685

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02899213
PUBCHEM-ZINC02548392