MMsINC Database Search


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MMsINC code: MMs02797235

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1c2c(N(CC(=O)Nc3ncccc3)C(=O)C1C)cc(cc2)C

InChI:

InChI=1/C17H17N3O3/c1-11-6-7-14-13(9-11)20(17(22)12(2)23-14)10-16(21)19-15-5-3-4-8-18-15/h3-9,12H,10H2,1-2H3,(H,18,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2473 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.53088	SlogP: 2.14262	Reactive groups: 0

Topological Properties
Globularity: 0.130975	Sterimol/B1: 2.03115	Sterimol/B2: 2.98635	Sterimol/B3: 4.96235
Sterimol/B4: 8.73584	Sterimol/L: 14.7134

Surface and Volume Properties
Accessible surface: 555.977	Positive charged surface: 354.2	Negative charged surface: 201.777	Volume: 292.875
Hydrophobic surface: 432.318	Hydrophilic surface: 123.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.