MMsINC Database Search


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MMsINC code: MMs03109737

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1cc2c(ncnc2N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.736 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.84985	SlogP: 3.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0346983	Sterimol/B1: 2.36381	Sterimol/B2: 2.77297	Sterimol/B3: 4.78878
Sterimol/B4: 7.23084	Sterimol/L: 15.5449

Surface and Volume Properties
Accessible surface: 521.502	Positive charged surface: 383.622	Negative charged surface: 124.88	Volume: 280.875
Hydrophobic surface: 451.941	Hydrophilic surface: 69.561

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.