MMsINC Database Search


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MMsINC code: MMs00280973

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(N1CCCCC1)C(=O)NCc1ncccc1

InChI:

InChI=1/C13H17N3O2/c17-12(13(18)16-8-4-1-5-9-16)15-10-11-6-2-3-7-14-11/h2-3,6-7H,1,4-5,8-10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1434 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.24652	SlogP: 0.9767	Reactive groups: 0

Topological Properties
Globularity: 0.0640689	Sterimol/B1: 2.58216	Sterimol/B2: 3.60466	Sterimol/B3: 3.87123
Sterimol/B4: 4.77544	Sterimol/L: 15.6972

Surface and Volume Properties
Accessible surface: 487.84	Positive charged surface: 357.515	Negative charged surface: 130.325	Volume: 238.75
Hydrophobic surface: 395.892	Hydrophilic surface: 91.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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.