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MMsINC code: MMs03394902

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

OC(=O)C1(N)CCCc2ncccc12

InChI:

InChI=1/C10H12N2O2/c11-10(9(13)14)5-1-4-8-7(10)3-2-6-12-8/h2-3,6H,1,4-5,11H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6928 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.52783	SlogP: 0.96797	Reactive groups: 0

Topological Properties
Globularity: 0.202678	Sterimol/B1: 3.42119	Sterimol/B2: 3.71269	Sterimol/B3: 4.20323
Sterimol/B4: 5.46644	Sterimol/L: 10.0377

Surface and Volume Properties
Accessible surface: 367.801	Positive charged surface: 257.289	Negative charged surface: 110.512	Volume: 178.75
Hydrophobic surface: 236.295	Hydrophilic surface: 131.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03394903
PUBCHEM-ZINC05813798