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MMsINC code: MMs00343459

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C(=O)NCC

InChI:

InChI=1/C14H17N3O2/c1-2-15-13(18)14(19)16-8-7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4365 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.38216	SlogP: 0.96267	Reactive groups: 0

Topological Properties
Globularity: 0.0393164	Sterimol/B1: 2.36166	Sterimol/B2: 4.06917	Sterimol/B3: 4.14148
Sterimol/B4: 5.23605	Sterimol/L: 17.5667

Surface and Volume Properties
Accessible surface: 520.333	Positive charged surface: 340.677	Negative charged surface: 175.651	Volume: 254.25
Hydrophobic surface: 346.351	Hydrophilic surface: 173.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.