MMsINC Database Search


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MMsINC code: MMs01259324

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NC(CC)(C)C

InChI:

InChI=1/C15H19N3O3/c1-4-15(2,3)16-12(19)9-18-14(21)11-8-6-5-7-10(11)13(20)17-18/h5-8H,4,9H2,1-3H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3709 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.18788	SlogP: 1.092	Reactive groups: 0

Topological Properties
Globularity: 0.0749028	Sterimol/B1: 2.96497	Sterimol/B2: 3.67362	Sterimol/B3: 4.35749
Sterimol/B4: 5.08445	Sterimol/L: 16.6062

Surface and Volume Properties
Accessible surface: 524.943	Positive charged surface: 327.703	Negative charged surface: 197.24	Volume: 277.125
Hydrophobic surface: 343.674	Hydrophilic surface: 181.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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.