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MMsINC code: MMs02796133

Type: Ionized
Formula: C₁₇H₁₂N₃O₄-

SMILES:

O(C(=O)c1cc(Nc2ncnc3c2ccc(c3)C(=O)[O-])ccc1)C

InChI:

InChI=1/C17H13N3O4/c1-24-17(23)11-3-2-4-12(7-11)20-15-13-6-5-10(16(21)22)8-14(13)18-9-19-15/h2-9H,1H3,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5552 kcal/mol

Physical Properties
Molecular Weight: 322.3 g/mol	logS: -4.67758	SlogP: 1.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0478042	Sterimol/B1: 2.59916	Sterimol/B2: 2.71981	Sterimol/B3: 4.59407
Sterimol/B4: 6.86016	Sterimol/L: 17.618

Surface and Volume Properties
Accessible surface: 559.785	Positive charged surface: 322.907	Negative charged surface: 230.622	Volume: 289.125
Hydrophobic surface: 352.378	Hydrophilic surface: 207.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02796132
PUBCHEM-ZINC01293266