MMsINC Database Search


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MMsINC code: MMs01277574

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O(CCCNC(=O)Cc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C13H17N3O2/c1-18-8-4-7-14-13(17)9-12-15-10-5-2-3-6-11(10)16-12/h2-3,5-6H,4,7-9H2,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0635 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.18841	SlogP: 1.25807	Reactive groups: 0

Topological Properties
Globularity: 0.0261996	Sterimol/B1: 2.58111	Sterimol/B2: 3.36074	Sterimol/B3: 3.64522
Sterimol/B4: 4.51887	Sterimol/L: 18.7034

Surface and Volume Properties
Accessible surface: 520.732	Positive charged surface: 388.949	Negative charged surface: 131.783	Volume: 247.125
Hydrophobic surface: 424.845	Hydrophilic surface: 95.887

Pharmacophoric Properties
Hydrogen bond donors: 3	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.