MMsINC Database Search


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MMsINC code: MMs01790181

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OCCCNC(=O)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C15H15N3O2/c19-7-3-6-16-15(20)13-8-11-10-4-1-2-5-12(10)18-14(11)9-17-13/h1-2,4-5,8-9,18-19H,3,6-7H2,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.545 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.5616	SlogP: 1.8283	Reactive groups: 0

Topological Properties
Globularity: 0.0064678	Sterimol/B1: 2.37431	Sterimol/B2: 2.37636	Sterimol/B3: 2.43987
Sterimol/B4: 6.31298	Sterimol/L: 18.6084

Surface and Volume Properties
Accessible surface: 521.993	Positive charged surface: 342.447	Negative charged surface: 168.689	Volume: 256.375
Hydrophobic surface: 383.769	Hydrophilic surface: 138.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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.