MMsINC Database Search


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MMsINC code: MMs03252628

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

OC(C(n1ncnc1)C#C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15N3O/c1-2-17(21-14-19-13-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h1,3-14,17,22H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.141 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.1293	SlogP: 2.79551	Reactive groups: 0

Topological Properties
Globularity: 0.25942	Sterimol/B1: 2.35282	Sterimol/B2: 3.34971	Sterimol/B3: 4.25397
Sterimol/B4: 9.01774	Sterimol/L: 13.0759

Surface and Volume Properties
Accessible surface: 504.895	Positive charged surface: 289.31	Negative charged surface: 215.586	Volume: 288.125
Hydrophobic surface: 424.06	Hydrophilic surface: 80.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.