MMsINC Database Search


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MMsINC code: MMs00595963

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O1CCN(CC1)C(=O)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H15N3O2/c17-13(16-5-7-18-8-6-16)9-12-14-10-3-1-2-4-11(10)15-12/h1-4H,5-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4836 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.02949	SlogP: 0.96417	Reactive groups: 0

Topological Properties
Globularity: 0.051137	Sterimol/B1: 3.30215	Sterimol/B2: 3.54324	Sterimol/B3: 3.58361
Sterimol/B4: 3.91102	Sterimol/L: 15.0208

Surface and Volume Properties
Accessible surface: 473.578	Positive charged surface: 341.012	Negative charged surface: 132.566	Volume: 232.625
Hydrophobic surface: 389.297	Hydrophilic surface: 84.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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.