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MMsINC code: MMs00544669

Type: Ionized
Formula: C₁₅H₁₁N₄O₄-

SMILES:

OC=1N(C)C(=O)C(C#N)=C(C)C=1N=Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12N4O4/c1-8-11(7-16)13(20)19(2)14(21)12(8)18-17-10-5-3-9(4-6-10)15(22)23/h3-6,21H,1-2H3,(H,22,23)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4926 kcal/mol

Physical Properties
Molecular Weight: 311.277 g/mol	logS: -3.11023	SlogP: 1.17298	Reactive groups: 0

Topological Properties
Globularity: 0.0641118	Sterimol/B1: 3.13022	Sterimol/B2: 3.34435	Sterimol/B3: 4.04217
Sterimol/B4: 6.86937	Sterimol/L: 15.8846

Surface and Volume Properties
Accessible surface: 533.565	Positive charged surface: 284.209	Negative charged surface: 249.356	Volume: 273.75
Hydrophobic surface: 309.059	Hydrophilic surface: 224.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00544668
CHEMBLOCK-ZINC04171155