MMsINC Database Search


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MMsINC code: MMs00459341

Type: Neutral
Formula: C₁₇H₁₆N₄O₅

SMILES:

OC=1C2=C(N(C(=O)C=1NC(=O)C)c1ccccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H16N4O5/c1-9(22)18-12-13(23)11-14(19(2)17(26)20(3)15(11)24)21(16(12)25)10-7-5-4-6-8-10/h4-8,23H,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.964 kcal/mol

Physical Properties
Molecular Weight: 356.338 g/mol	logS: -3.03008	SlogP: 0.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0922129	Sterimol/B1: 3.34479	Sterimol/B2: 3.95936	Sterimol/B3: 5.79194
Sterimol/B4: 7.0749	Sterimol/L: 13.2405

Surface and Volume Properties
Accessible surface: 545.766	Positive charged surface: 363.248	Negative charged surface: 182.518	Volume: 307.375
Hydrophobic surface: 373.512	Hydrophilic surface: 172.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.