MMsINC Database Search


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MMsINC code: MMs00294278

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O(\N=C(\N)/c1ncccc1)C(=O)C1CCCCC1

InChI:

InChI=1/C13H17N3O2/c14-12(11-8-4-5-9-15-11)16-18-13(17)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1313 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.90963	SlogP: 1.8254	Reactive groups: 0

Topological Properties
Globularity: 0.0289993	Sterimol/B1: 2.52847	Sterimol/B2: 2.75035	Sterimol/B3: 3.32271
Sterimol/B4: 5.57201	Sterimol/L: 16.2703

Surface and Volume Properties
Accessible surface: 489.883	Positive charged surface: 351.198	Negative charged surface: 138.685	Volume: 242.875
Hydrophobic surface: 376.665	Hydrophilic surface: 113.218

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.