MMsINC Database Search


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MMsINC code: MMs00852589

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CC1)-c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O2/c1-10-2-4-11(5-3-10)15-17-14(20-18-15)9-8-13(19)16-12-6-7-12/h2-5,12H,6-9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3827 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.29955	SlogP: 2.25619	Reactive groups: 0

Topological Properties
Globularity: 0.02984	Sterimol/B1: 2.66913	Sterimol/B2: 3.24328	Sterimol/B3: 3.64625
Sterimol/B4: 5.41127	Sterimol/L: 19.0778

Surface and Volume Properties
Accessible surface: 552.609	Positive charged surface: 342.686	Negative charged surface: 209.923	Volume: 267
Hydrophobic surface: 412.933	Hydrophilic surface: 139.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.