MMsINC Database Search


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MMsINC code: MMs00085945

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

o1c2c(nc1N1CCCCC1)cccc2

InChI:

InChI=1/C12H14N2O/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9547 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -3.29819	SlogP: 2.8181	Reactive groups: 0

Topological Properties
Globularity: 0.0390703	Sterimol/B1: 2.97189	Sterimol/B2: 3.01201	Sterimol/B3: 3.24659
Sterimol/B4: 4.53524	Sterimol/L: 13.5805

Surface and Volume Properties
Accessible surface: 421.116	Positive charged surface: 297.017	Negative charged surface: 124.099	Volume: 200.625
Hydrophobic surface: 369.553	Hydrophilic surface: 51.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.