MMsINC Database Search


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MMsINC code: MMs02796179

Type: Ionized
Formula: C₁₇H₁₃N₄O₃-

SMILES:

O=C([O-])c1cc2ncnc(Nc3cc(NC(=O)C)ccc3)c2cc1

InChI:

InChI=1/C17H14N4O3/c1-10(22)20-12-3-2-4-13(8-12)21-16-14-6-5-11(17(23)24)7-15(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)=52.707 kcal/mol

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

Topological Properties
Globularity: 0.0270375	Sterimol/B1: 2.76681	Sterimol/B2: 3.01088	Sterimol/B3: 3.44009
Sterimol/B4: 7.15013	Sterimol/L: 17.6278

Surface and Volume Properties
Accessible surface: 560.037	Positive charged surface: 300.036	Negative charged surface: 254.899	Volume: 293.625
Hydrophobic surface: 340.685	Hydrophilic surface: 219.352

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:

MMs02796178
PUBCHEM-ZINC01293347