MMsINC Database Search


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MMsINC code: MMs00402093

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O1CCCC1CNC(=O)Nc1cnc2c(cccc2)c1O

InChI:

InChI=1/C15H17N3O3/c19-14-11-5-1-2-6-12(11)16-9-13(14)18-15(20)17-8-10-4-3-7-21-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,19)(H2,17,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7158 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.3498	SlogP: 2.2409	Reactive groups: 0

Topological Properties
Globularity: 0.0204476	Sterimol/B1: 2.74321	Sterimol/B2: 3.08111	Sterimol/B3: 3.30982
Sterimol/B4: 4.82092	Sterimol/L: 18.0265

Surface and Volume Properties
Accessible surface: 539.579	Positive charged surface: 385.387	Negative charged surface: 148.45	Volume: 268.875
Hydrophobic surface: 403.719	Hydrophilic surface: 135.86

Pharmacophoric Properties
Hydrogen bond donors: 3	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.