MMsINC Database Search


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MMsINC code: MMs03334794

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O(C(/C(=N\O)/N)c1ccccc1)CCC

InChI:

InChI=1/C11H16N2O2/c1-2-8-15-10(11(12)13-14)9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H2,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8152 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.12384	SlogP: 1.9962	Reactive groups: 0

Topological Properties
Globularity: 0.167166	Sterimol/B1: 2.5893	Sterimol/B2: 3.56562	Sterimol/B3: 3.71544
Sterimol/B4: 7.234	Sterimol/L: 13.1104

Surface and Volume Properties
Accessible surface: 454.167	Positive charged surface: 298.917	Negative charged surface: 155.251	Volume: 214.375
Hydrophobic surface: 312.327	Hydrophilic surface: 141.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.