MMsINC Database Search


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MMsINC code: MMs01848951

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)N1CCCC1)-c1ccccc1

InChI:

InChI=1/C15H17N3O2/c19-14(18-10-4-5-11-18)9-8-13-16-15(17-20-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1595 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.71964	SlogP: 2.29157	Reactive groups: 0

Topological Properties
Globularity: 0.0565232	Sterimol/B1: 2.6824	Sterimol/B2: 3.3404	Sterimol/B3: 3.72639
Sterimol/B4: 5.36941	Sterimol/L: 17.5884

Surface and Volume Properties
Accessible surface: 537.201	Positive charged surface: 352.355	Negative charged surface: 184.846	Volume: 263.75
Hydrophobic surface: 455.094	Hydrophilic surface: 82.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.