MMsINC Database Search


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MMsINC code: MMs00852788

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)C#N)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H15N3O/c1-21-12-14(16-7-2-3-8-17(16)21)10-18(22)20-15-6-4-5-13(9-15)11-19/h2-9,12H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1844 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -3.95118	SlogP: 3.59035	Reactive groups: 0

Topological Properties
Globularity: 0.110319	Sterimol/B1: 2.50443	Sterimol/B2: 2.57041	Sterimol/B3: 5.49516
Sterimol/B4: 7.17883	Sterimol/L: 14.7327

Surface and Volume Properties
Accessible surface: 548.002	Positive charged surface: 329.095	Negative charged surface: 215.151	Volume: 288.875
Hydrophobic surface: 417.91	Hydrophilic surface: 130.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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.