MMsINC Database Search


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MMsINC code: MMs03210100

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

[O-]\[N+](=C\c1ncccc1)\C(C)(C)C

InChI:

InChI=1/C10H14N2O/c1-10(2,3)12(13)8-9-6-4-5-7-11-9/h4-8H,1-3H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9559 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.69546	SlogP: 1.8093	Reactive groups: 0

Topological Properties
Globularity: 0.0899428	Sterimol/B1: 2.37522	Sterimol/B2: 2.97497	Sterimol/B3: 4.71734
Sterimol/B4: 4.87401	Sterimol/L: 12.2927

Surface and Volume Properties
Accessible surface: 396.676	Positive charged surface: 255.77	Negative charged surface: 140.907	Volume: 188.125
Hydrophobic surface: 311.907	Hydrophilic surface: 84.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.