MMsINC Database Search


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MMsINC code: MMs01281362

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)C)c1nc(nc2c1cccc2)C

InChI:

InChI=1/C17H20N4O3/c1-12-18-15-6-4-3-5-14(15)17(19-12)24-11-16(23)21-9-7-20(8-10-21)13(2)22/h3-6H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8173 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -2.77771	SlogP: 1.00772	Reactive groups: 0

Topological Properties
Globularity: 0.0221191	Sterimol/B1: 2.01157	Sterimol/B2: 2.951	Sterimol/B3: 3.06911
Sterimol/B4: 8.4825	Sterimol/L: 17.4754

Surface and Volume Properties
Accessible surface: 592.038	Positive charged surface: 397.191	Negative charged surface: 189.538	Volume: 310.125
Hydrophobic surface: 477.215	Hydrophilic surface: 114.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.