MMsINC Database Search


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MMsINC code: MMs00305361

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=Cc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C17H17N3O3/c1-4-20-10-11(12-7-5-6-8-14(12)20)9-13-15(21)18(2)17(23)19(3)16(13)22/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2868 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.11024	SlogP: 2.3614	Reactive groups: 0

Topological Properties
Globularity: 0.103899	Sterimol/B1: 2.334	Sterimol/B2: 2.45175	Sterimol/B3: 5.74527
Sterimol/B4: 7.71651	Sterimol/L: 14.5395

Surface and Volume Properties
Accessible surface: 540.194	Positive charged surface: 371.469	Negative charged surface: 163.613	Volume: 293.625
Hydrophobic surface: 426.14	Hydrophilic surface: 114.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.