MMsINC Database Search


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MMsINC code: MMs01384780

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C(C)C)C(=O)C(NC(=O)N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O3/c1-9(2)21-14(19)13(18-15(16)20)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13,17H,7H2,1-2H3,(H3,16,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2996 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.89218	SlogP: 1.69887	Reactive groups: 0

Topological Properties
Globularity: 0.0659094	Sterimol/B1: 2.55589	Sterimol/B2: 4.11308	Sterimol/B3: 4.25561
Sterimol/B4: 5.97288	Sterimol/L: 15.6599

Surface and Volume Properties
Accessible surface: 519.888	Positive charged surface: 344.274	Negative charged surface: 172.075	Volume: 277.5
Hydrophobic surface: 317.761	Hydrophilic surface: 202.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.