MMsINC Database Search


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MMsINC code: MMs03286192

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

Oc1cc(ccc1CC=C)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C16H15N3O2/c1-2-4-13-7-6-12(9-15(13)20)10-18-19-16(21)14-5-3-8-17-11-14/h2-3,5-11,20H,1,4H2,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3732 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.07622	SlogP: 2.27957	Reactive groups: 0

Topological Properties
Globularity: 0.0167988	Sterimol/B1: 2.24738	Sterimol/B2: 2.45734	Sterimol/B3: 3.70164
Sterimol/B4: 5.78596	Sterimol/L: 18.6856

Surface and Volume Properties
Accessible surface: 552.412	Positive charged surface: 354.256	Negative charged surface: 198.156	Volume: 276.25
Hydrophobic surface: 368.32	Hydrophilic surface: 184.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.