MMsINC Database Search


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MMsINC code: MMs02255352

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1nc(nc(c1)C)C)c1ccccc1

InChI:

InChI=1/C13H13N3O/c1-9-8-12(15-10(2)14-9)16-13(17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.289 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.87467	SlogP: 2.34574	Reactive groups: 0

Topological Properties
Globularity: 0.00860377	Sterimol/B1: 2.3614	Sterimol/B2: 2.42833	Sterimol/B3: 2.49916
Sterimol/B4: 6.84649	Sterimol/L: 14.6294

Surface and Volume Properties
Accessible surface: 466.978	Positive charged surface: 281.462	Negative charged surface: 185.515	Volume: 224.625
Hydrophobic surface: 395.271	Hydrophilic surface: 71.707

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.