MMsINC Database Search


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MMsINC code: MMs03751258

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

o1cccc1-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C18H15N3O2/c1-11-16(12-5-7-13(22-2)8-6-12)17(15-4-3-9-23-15)14(10-19)18(20)21-11/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)=82.5508 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.29379	SlogP: 3.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0956862	Sterimol/B1: 2.2715	Sterimol/B2: 3.16417	Sterimol/B3: 3.87471
Sterimol/B4: 9.38983	Sterimol/L: 14.9224

Surface and Volume Properties
Accessible surface: 537.622	Positive charged surface: 346.889	Negative charged surface: 189.047	Volume: 294
Hydrophobic surface: 383.405	Hydrophilic surface: 154.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.