MMsINC Database Search


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MMsINC code: MMs00127869

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(CC(=O)Nc1ncccn1)c1ccccc1C

InChI:

InChI=1/C13H13N3O2/c1-10-5-2-3-6-11(10)18-9-12(17)16-13-14-7-4-8-15-13/h2-8H,9H2,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8774 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.09676	SlogP: 1.80252	Reactive groups: 0

Topological Properties
Globularity: 0.00636713	Sterimol/B1: 2.0621	Sterimol/B2: 2.37783	Sterimol/B3: 2.51223
Sterimol/B4: 6.66304	Sterimol/L: 16.1631

Surface and Volume Properties
Accessible surface: 481.077	Positive charged surface: 327.541	Negative charged surface: 153.536	Volume: 232.375
Hydrophobic surface: 395.691	Hydrophilic surface: 85.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.