MMsINC Database Search


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MMsINC code: MMs02489207

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(\C(\N)=C/C(=O)Nc1ccccc1)CC

InChI:

InChI=1/C11H14N2O2/c1-2-15-10(12)8-11(14)13-9-6-4-3-5-7-9/h3-8H,2,12H2,1H3,(H,13,14)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9098 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.25373	SlogP: 1.4617	Reactive groups: 0

Topological Properties
Globularity: 0.0216916	Sterimol/B1: 1.66366	Sterimol/B2: 2.44616	Sterimol/B3: 3.74973
Sterimol/B4: 5.21464	Sterimol/L: 15.7292

Surface and Volume Properties
Accessible surface: 444.387	Positive charged surface: 292.34	Negative charged surface: 152.047	Volume: 205.25
Hydrophobic surface: 339.43	Hydrophilic surface: 104.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02489208
NCID-ZINC05722294