MMsINC Database Search


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MMsINC code: MMs00402076

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O1CCN(CC1)C(=O)Nc1cnc2c(cccc2)c1O

InChI:

InChI=1/C14H15N3O3/c18-13-10-3-1-2-4-11(10)15-9-12(13)16-14(19)17-5-7-20-8-6-17/h1-4,9H,5-8H2,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3635 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -1.84027	SlogP: 1.8045	Reactive groups: 0

Topological Properties
Globularity: 0.0270139	Sterimol/B1: 3.15536	Sterimol/B2: 3.20024	Sterimol/B3: 3.23559
Sterimol/B4: 4.7971	Sterimol/L: 15.5645

Surface and Volume Properties
Accessible surface: 486.618	Positive charged surface: 356.458	Negative charged surface: 124.866	Volume: 251
Hydrophobic surface: 380.547	Hydrophilic surface: 106.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.