MMsINC Database Search


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MMsINC code: MMs01014884

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O1CCCC1C(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C17H19N3O3/c21-16(14-4-3-9-23-14)18-11-6-7-13-12(10-11)17(22)20-8-2-1-5-15(20)19-13/h6-7,10,14H,1-5,8-9H2,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2736 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.41687	SlogP: 2.4738	Reactive groups: 0

Topological Properties
Globularity: 0.0315904	Sterimol/B1: 2.60409	Sterimol/B2: 2.93453	Sterimol/B3: 4.11345
Sterimol/B4: 5.81277	Sterimol/L: 17.6953

Surface and Volume Properties
Accessible surface: 553.921	Positive charged surface: 399.672	Negative charged surface: 154.249	Volume: 291.375
Hydrophobic surface: 446.138	Hydrophilic surface: 107.783

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.