MMsINC Database Search


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MMsINC code: MMs00518053

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C1NC(=NC(=C1)C)Nc1cccc(C)c1C

InChI:

InChI=1/C13H15N3O/c1-8-5-4-6-11(10(8)3)15-13-14-9(2)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)=37.6999 kcal/mol

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

Topological Properties
Globularity: 0.0377713	Sterimol/B1: 2.31922	Sterimol/B2: 3.13332	Sterimol/B3: 4.32749
Sterimol/B4: 4.57341	Sterimol/L: 13.1414

Surface and Volume Properties
Accessible surface: 454.415	Positive charged surface: 278.004	Negative charged surface: 176.412	Volume: 228.75
Hydrophobic surface: 354.481	Hydrophilic surface: 99.934

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.