MMsINC Database Search


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MMsINC code: MMs01003860

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

o1c(ccc1C)-c1cc(nc(N)c1C#N)-c1cc(OC)ccc1

InChI:

InChI=1/C18H15N3O2/c1-11-6-7-17(23-11)14-9-16(21-18(20)15(14)10-19)12-4-3-5-13(8-12)22-2/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)=71.1003 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.26259	SlogP: 3.7795	Reactive groups: 0

Topological Properties
Globularity: 0.0207526	Sterimol/B1: 2.27964	Sterimol/B2: 2.338	Sterimol/B3: 3.89518
Sterimol/B4: 8.57623	Sterimol/L: 16.7088

Surface and Volume Properties
Accessible surface: 562.318	Positive charged surface: 341.521	Negative charged surface: 215.867	Volume: 295.625
Hydrophobic surface: 404.921	Hydrophilic surface: 157.397

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.