MMsINC Database Search


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MMsINC code: MMs01525444

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CN1N=Nc2c(cccc2)C1=O

InChI:

InChI=1/C17H16N4O4/c1-24-11-7-8-15(25-2)14(9-11)18-16(22)10-21-17(23)12-5-3-4-6-13(12)19-20-21/h3-9H,10H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.646 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -3.85191	SlogP: 2.797	Reactive groups: 0

Topological Properties
Globularity: 0.0589857	Sterimol/B1: 2.54362	Sterimol/B2: 3.73834	Sterimol/B3: 4.05441
Sterimol/B4: 9.31824	Sterimol/L: 16.3168

Surface and Volume Properties
Accessible surface: 591.306	Positive charged surface: 387.677	Negative charged surface: 203.629	Volume: 307.875
Hydrophobic surface: 498.907	Hydrophilic surface: 92.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.