MMsINC Database Search


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MMsINC code: MMs01582622

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

Oc1c(cc(cc1C)\C=C(/C#N)\c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C18H15N3O/c1-11-7-13(8-12(2)17(11)22)9-14(10-19)18-20-15-5-3-4-6-16(15)21-18/h3-9,22H,1-2H3,(H,20,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6175 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.22963	SlogP: 3.94952	Reactive groups: 0

Topological Properties
Globularity: 0.0261417	Sterimol/B1: 2.17915	Sterimol/B2: 2.8262	Sterimol/B3: 3.43402
Sterimol/B4: 6.86274	Sterimol/L: 16.6429

Surface and Volume Properties
Accessible surface: 540.93	Positive charged surface: 313.559	Negative charged surface: 227.371	Volume: 285.875
Hydrophobic surface: 417.305	Hydrophilic surface: 123.625

Pharmacophoric Properties
Hydrogen bond donors: 3	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.