MMsINC Database Search


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MMsINC code: MMs02805327

Type: Neutral
Formula: C₈H₁₂N₂O₂

SMILES:

OCc1cc(CO)c(N)cc1N

InChI:

InChI=1/C8H12N2O2/c9-7-2-8(10)6(4-12)1-5(7)3-11/h1-2,11-12H,3-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5863 kcal/mol

Physical Properties
Molecular Weight: 168.196 g/mol	logS: -0.36868	SlogP: 0.3684	Reactive groups: 0

Topological Properties
Globularity: 0.0245886	Sterimol/B1: 2.37481	Sterimol/B2: 2.37562	Sterimol/B3: 3.32796
Sterimol/B4: 5.3392	Sterimol/L: 9.11689

Surface and Volume Properties
Accessible surface: 356.996	Positive charged surface: 266.258	Negative charged surface: 90.7372	Volume: 160.25
Hydrophobic surface: 146.958	Hydrophilic surface: 210.038

Pharmacophoric Properties
Hydrogen bond donors: 4	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.