MMsINC Database Search


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MMsINC code: MMs03695820

Type: Neutral
Formula: C₁₅H₁₆N₄O₅

SMILES:

Oc1nc(nc2c1cccc2)CCC(OCC(=O)NC(=O)NC)=O

InChI:

InChI=1/C15H16N4O5/c1-16-15(23)19-12(20)8-24-13(21)7-6-11-17-10-5-3-2-4-9(10)14(22)18-11/h2-5H,6-8H2,1H3,(H,17,18,22)(H2,16,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2327 kcal/mol

Physical Properties
Molecular Weight: 332.316 g/mol	logS: -2.64177	SlogP: 0.26677	Reactive groups: 1

Topological Properties
Globularity: 0.0345693	Sterimol/B1: 2.57503	Sterimol/B2: 3.70848	Sterimol/B3: 4.49384
Sterimol/B4: 5.0802	Sterimol/L: 21.1812

Surface and Volume Properties
Accessible surface: 598.051	Positive charged surface: 398.744	Negative charged surface: 193.9	Volume: 295
Hydrophobic surface: 358.151	Hydrophilic surface: 239.9

Pharmacophoric Properties
Hydrogen bond donors: 3	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.