MMsINC Database Search


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MMsINC code: MMs03233201

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(C)c1ccc(\N=C\c2nc3c(n2CC)cccc3)cc1

InChI:

InChI=1/C17H17N3O/c1-3-20-16-7-5-4-6-15(16)19-17(20)12-18-13-8-10-14(21-2)11-9-13/h4-12H,3H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4818 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.83274	SlogP: 4.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0403909	Sterimol/B1: 2.0554	Sterimol/B2: 2.55697	Sterimol/B3: 4.32422
Sterimol/B4: 7.38881	Sterimol/L: 17.84

Surface and Volume Properties
Accessible surface: 547.997	Positive charged surface: 353.903	Negative charged surface: 194.094	Volume: 283.75
Hydrophobic surface: 474.658	Hydrophilic surface: 73.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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.