MMsINC Database Search


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MMsINC code: MMs03328449

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C1N=C(NC(=C1)C)Nc1ccc(cc1C)C

InChI:

InChI=1/C13H15N3O/c1-8-4-5-11(9(2)6-8)15-13-14-10(3)7-12(17)16-13/h4-7H,1-3H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6913 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.27223	SlogP: 2.10494	Reactive groups: 0

Topological Properties
Globularity: 0.0312045	Sterimol/B1: 2.64891	Sterimol/B2: 2.89533	Sterimol/B3: 3.54658
Sterimol/B4: 5.94753	Sterimol/L: 14.4308

Surface and Volume Properties
Accessible surface: 463.227	Positive charged surface: 276.351	Negative charged surface: 186.876	Volume: 229.75
Hydrophobic surface: 367.542	Hydrophilic surface: 95.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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.