MMsINC Database Search


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MMsINC code: MMs02484488

Type: Ionized
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C([O-])C1CC(=[N+](CC1)C)c1[nH]ccc1

InChI:

InChI=1/C11H14N2O2/c1-13-6-4-8(11(14)15)7-10(13)9-3-2-5-12-9/h2-3,5,8H,4,6-7H2,1H3,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0344 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.49562	SlogP: -0.394	Reactive groups: 0

Topological Properties
Globularity: 0.0994786	Sterimol/B1: 2.22568	Sterimol/B2: 2.36618	Sterimol/B3: 3.50658
Sterimol/B4: 7.44515	Sterimol/L: 11.8426

Surface and Volume Properties
Accessible surface: 404.166	Positive charged surface: 270.052	Negative charged surface: 134.113	Volume: 202.25
Hydrophobic surface: 269.751	Hydrophilic surface: 134.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02484487
NCID-ZINC05663660