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MMsINC code: MMs02899213

Type: Ionized
Formula: C₁₃H₁₁N₃O₄-2

SMILES:

O=C([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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0256 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -2.81197	SlogP: -1.0647	Reactive groups: 0

Topological Properties
Globularity: 0.0107966	Sterimol/B1: 2.38196	Sterimol/B2: 2.39852	Sterimol/B3: 2.58587
Sterimol/B4: 7.02289	Sterimol/L: 17.1279

Surface and Volume Properties
Accessible surface: 483.103	Positive charged surface: 259.676	Negative charged surface: 217.892	Volume: 239.5
Hydrophobic surface: 216.488	Hydrophilic surface: 266.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs02899212
PUBCHEM-ZINC02548392