MMsINC Database Search


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MMsINC code: MMs00279821

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CCCn1c2c(nc1N)cccc2)c1ccccc1

InChI:

InChI=1/C16H17N3O/c17-16-18-14-9-4-5-10-15(14)19(16)11-6-12-20-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3303 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.0677	SlogP: 3.354	Reactive groups: 0

Topological Properties
Globularity: 0.0600584	Sterimol/B1: 3.49686	Sterimol/B2: 4.13999	Sterimol/B3: 4.40376
Sterimol/B4: 5.73905	Sterimol/L: 16.7482

Surface and Volume Properties
Accessible surface: 531.829	Positive charged surface: 326.346	Negative charged surface: 205.483	Volume: 269.875
Hydrophobic surface: 429.898	Hydrophilic surface: 101.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.