MMsINC Database Search


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MMsINC code: MMs03232792

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C(=O)c1ccccc1)C(n1nnc2c1cccc2)C(C)C

InChI:

InChI=1/C17H17N3O2/c1-12(2)16(22-17(21)13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18-19-20/h3-12,16H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9755 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.83822	SlogP: 3.5384	Reactive groups: 0

Topological Properties
Globularity: 0.112442	Sterimol/B1: 2.73131	Sterimol/B2: 3.12482	Sterimol/B3: 4.70789
Sterimol/B4: 6.76171	Sterimol/L: 15.7389

Surface and Volume Properties
Accessible surface: 537.244	Positive charged surface: 281.469	Negative charged surface: 255.776	Volume: 288.5
Hydrophobic surface: 428.246	Hydrophilic surface: 108.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.