MMsINC Database Search


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MMsINC code: MMs01360104

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

o1nc(C)c(COc2nc(nc3c2cccc3)C)c1C

InChI:

InChI=1/C15H15N3O2/c1-9-13(10(2)20-18-9)8-19-15-12-6-4-5-7-14(12)16-11(3)17-15/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7637 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.52938	SlogP: 3.38846	Reactive groups: 0

Topological Properties
Globularity: 0.207665	Sterimol/B1: 2.06122	Sterimol/B2: 5.23935	Sterimol/B3: 5.63817
Sterimol/B4: 7.16304	Sterimol/L: 13.4406

Surface and Volume Properties
Accessible surface: 516.282	Positive charged surface: 302.702	Negative charged surface: 208.709	Volume: 261.5
Hydrophobic surface: 447.24	Hydrophilic surface: 69.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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.