MMsINC Database Search


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MMsINC code: MMs00236713

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(N)c1cccnc1Nc1ccc(cc1C)C

InChI:

InChI=1/C14H15N3O/c1-9-5-6-12(10(2)8-9)17-14-11(13(15)18)4-3-7-16-14/h3-8H,1-2H3,(H2,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8934 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.94483	SlogP: 2.54094	Reactive groups: 0

Topological Properties
Globularity: 0.019271	Sterimol/B1: 2.50733	Sterimol/B2: 2.61013	Sterimol/B3: 4.36126
Sterimol/B4: 5.43625	Sterimol/L: 13.5972

Surface and Volume Properties
Accessible surface: 467.969	Positive charged surface: 304.747	Negative charged surface: 163.222	Volume: 237.875
Hydrophobic surface: 362.601	Hydrophilic surface: 105.368

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.