MMsINC Database Search


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MMsINC code: MMs00583893

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

O=C(NC1CC(N(O)C(C1)(C)C)(C)C)c1ccncc1

InChI:

InChI=1/C15H23N3O2/c1-14(2)9-12(10-15(3,4)18(14)20)17-13(19)11-5-7-16-8-6-11/h5-8,12,20H,9-10H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8693 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -1.70442	SlogP: 2.2222	Reactive groups: 0

Topological Properties
Globularity: 0.121586	Sterimol/B1: 2.40213	Sterimol/B2: 3.58025	Sterimol/B3: 4.0725
Sterimol/B4: 6.98447	Sterimol/L: 14.3466

Surface and Volume Properties
Accessible surface: 515.698	Positive charged surface: 361.281	Negative charged surface: 154.417	Volume: 280.375
Hydrophobic surface: 370.252	Hydrophilic surface: 145.446

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.