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MMsINC code: MMs02796149

Type: Ionized
Formula: C₁₇H₁₃N₄O₃-

SMILES:

O=C([O-])c1cc2ncnc(Nc3ccc(NC(=O)C)cc3)c2cc1

InChI:

InChI=1/C17H14N4O3/c1-10(22)20-12-3-5-13(6-4-12)21-16-14-7-2-11(17(23)24)8-15(14)18-9-19-16/h2-9H,1H3,(H,20,22)(H,23,24)(H,18,19,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6869 kcal/mol

Physical Properties
Molecular Weight: 321.316 g/mol	logS: -4.5053	SlogP: 1.6953	Reactive groups: 0

Topological Properties
Globularity: 0.0287467	Sterimol/B1: 2.34098	Sterimol/B2: 3.80907	Sterimol/B3: 4.07791
Sterimol/B4: 5.17412	Sterimol/L: 18.9357

Surface and Volume Properties
Accessible surface: 559.875	Positive charged surface: 300.916	Negative charged surface: 253.835	Volume: 292.5
Hydrophobic surface: 340.584	Hydrophilic surface: 219.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02796148
PUBCHEM-ZINC01293275