MMsINC Database Search


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MMsINC code: MMs00098519

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C1CC(CC(Nc2ncccc2)=C1)(C)C

InChI:

InChI=1/C13H16N2O/c1-13(2)8-10(7-11(16)9-13)15-12-5-3-4-6-14-12/h3-7H,8-9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3294 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.28207	SlogP: 2.7665	Reactive groups: 1

Topological Properties
Globularity: 0.152466	Sterimol/B1: 2.13005	Sterimol/B2: 3.3569	Sterimol/B3: 4.24417
Sterimol/B4: 6.14853	Sterimol/L: 12.2737

Surface and Volume Properties
Accessible surface: 433.279	Positive charged surface: 282.896	Negative charged surface: 150.383	Volume: 219.625
Hydrophobic surface: 310.452	Hydrophilic surface: 122.827

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.