MMsINC Database Search


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MMsINC code: MMs00874833

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

o1c(ccc1C)-c1c(C)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C18H15N3O/c1-11-8-9-15(22-11)16-12(2)17(13-6-4-3-5-7-13)21-18(20)14(16)10-19/h3-9H,1-2H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.524 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.37268	SlogP: 4.07932	Reactive groups: 0

Topological Properties
Globularity: 0.0616276	Sterimol/B1: 2.18097	Sterimol/B2: 2.44307	Sterimol/B3: 4.21975
Sterimol/B4: 8.14058	Sterimol/L: 14.5589

Surface and Volume Properties
Accessible surface: 538.142	Positive charged surface: 306.029	Negative charged surface: 229.352	Volume: 285.25
Hydrophobic surface: 393.754	Hydrophilic surface: 144.388

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.