MMsINC Database Search


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MMsINC code: MMs00522638

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

o1nc(nc1C)-c1cc(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H14N4O4/c1-10-9-13(16-18-11(2)25-20-16)5-8-15(10)19-17(22)12-3-6-14(7-4-12)21(23)24/h3-9H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.269 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -6.26489	SlogP: 3.51394	Reactive groups: 0

Topological Properties
Globularity: 0.00902005	Sterimol/B1: 2.12355	Sterimol/B2: 2.20367	Sterimol/B3: 3.05829
Sterimol/B4: 6.96419	Sterimol/L: 20.0584

Surface and Volume Properties
Accessible surface: 574.89	Positive charged surface: 275.223	Negative charged surface: 299.666	Volume: 299.75
Hydrophobic surface: 409.641	Hydrophilic surface: 165.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.