MMsINC Database Search


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MMsINC code: MMs01327056

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

O(C)c1cc(cc(OC)c1)C(OCC(=O)Nc1ncccn1)=O

InChI:

InChI=1/C15H15N3O5/c1-21-11-6-10(7-12(8-11)22-2)14(20)23-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7916 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -3.3684	SlogP: 1.2893	Reactive groups: 0

Topological Properties
Globularity: 0.00523063	Sterimol/B1: 2.3751	Sterimol/B2: 2.37633	Sterimol/B3: 3.60258
Sterimol/B4: 6.62679	Sterimol/L: 19.0667

Surface and Volume Properties
Accessible surface: 579.263	Positive charged surface: 433.193	Negative charged surface: 146.069	Volume: 284.375
Hydrophobic surface: 432.511	Hydrophilic surface: 146.752

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.