MMsINC Database Search


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MMsINC code: MMs00095254

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CCn1c2c(nc1N)cccc2)c1ccccc1C

InChI:

InChI=1/C16H17N3O/c1-12-6-2-5-9-15(12)20-11-10-19-14-8-4-3-7-13(14)18-16(19)17/h2-9H,10-11H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7986 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.0264	SlogP: 3.27232	Reactive groups: 0

Topological Properties
Globularity: 0.130283	Sterimol/B1: 2.07254	Sterimol/B2: 4.5708	Sterimol/B3: 5.05769
Sterimol/B4: 6.39154	Sterimol/L: 14.9786

Surface and Volume Properties
Accessible surface: 518.961	Positive charged surface: 323.091	Negative charged surface: 195.87	Volume: 268.75
Hydrophobic surface: 424.186	Hydrophilic surface: 94.775

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.