MMsINC Database Search


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MMsINC code: MMs02240089

Type: Neutral
Formula: C₉H₁₃N₂O₂+

SMILES:

OC(=O)CC[n+]1c(cccc1N)C

InChI:

InChI=1/C9H12N2O2/c1-7-3-2-4-8(10)11(7)6-5-9(12)13/h2-4,10H,5-6H2,1H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3521 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -0.21965	SlogP: 0.60582	Reactive groups: 0

Topological Properties
Globularity: 0.0950363	Sterimol/B1: 2.30405	Sterimol/B2: 2.5109	Sterimol/B3: 3.19032
Sterimol/B4: 6.92751	Sterimol/L: 12.0887

Surface and Volume Properties
Accessible surface: 373.156	Positive charged surface: 237.436	Negative charged surface: 135.72	Volume: 177.875
Hydrophobic surface: 210.478	Hydrophilic surface: 162.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02240090
NCID-ZINC01583195