MMsINC Database Search


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MMsINC code: MMs02262532

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

OC(Cc1nc(ncc1)N)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17N3O/c19-17-20-12-11-16(21-17)13-18(22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,22H,13H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1907 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.13157	SlogP: 2.84887	Reactive groups: 0

Topological Properties
Globularity: 0.29487	Sterimol/B1: 2.50387	Sterimol/B2: 3.97685	Sterimol/B3: 4.10408
Sterimol/B4: 7.43261	Sterimol/L: 13.7621

Surface and Volume Properties
Accessible surface: 517.597	Positive charged surface: 332.738	Negative charged surface: 184.859	Volume: 289.125
Hydrophobic surface: 398.5	Hydrophilic surface: 119.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.