MMsINC Database Search


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MMsINC code: MMs01788927

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OCCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C15H15N3O2/c1-9-14-11(10-4-2-3-5-12(10)18-14)8-13(17-9)15(20)16-6-7-19/h2-5,8,18-19H,6-7H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1176 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.67322	SlogP: 1.74662	Reactive groups: 0

Topological Properties
Globularity: 0.0124805	Sterimol/B1: 1.969	Sterimol/B2: 2.39156	Sterimol/B3: 2.93211
Sterimol/B4: 7.47455	Sterimol/L: 16.4531

Surface and Volume Properties
Accessible surface: 515.149	Positive charged surface: 324.745	Negative charged surface: 178.434	Volume: 257.75
Hydrophobic surface: 390.985	Hydrophilic surface: 124.164

Pharmacophoric Properties
Hydrogen bond donors: 3	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.