MMsINC Database Search


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MMsINC code: MMs01516215

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O(C)c1ccccc1NCC(=O)N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C17H20N4O4/c1-11-17(24)13(12(10-22)7-18-11)8-20-21-16(23)9-19-14-5-3-4-6-15(14)25-2/h3-8,19,22,24H,9-10H2,1-2H3,(H,21,23)/b20-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.908 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -1.87575	SlogP: 1.42512	Reactive groups: 0

Topological Properties
Globularity: 0.00609199	Sterimol/B1: 1.969	Sterimol/B2: 2.43941	Sterimol/B3: 2.51522
Sterimol/B4: 8.47354	Sterimol/L: 18.4748

Surface and Volume Properties
Accessible surface: 623.833	Positive charged surface: 466.677	Negative charged surface: 157.156	Volume: 323.25
Hydrophobic surface: 435.62	Hydrophilic surface: 188.213

Pharmacophoric Properties
Hydrogen bond donors: 4	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.