MMsINC Database Search


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MMsINC code: MMs03152845

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=[N+]([O-])\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C10H12N2O2/c1-11(2)10-5-3-9(4-6-10)7-8-12(13)14/h3-8H,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4592 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -2.31913	SlogP: 2	Reactive groups: 1

Topological Properties
Globularity: 0.0586324	Sterimol/B1: 2.80861	Sterimol/B2: 3.05542	Sterimol/B3: 3.1542
Sterimol/B4: 4.62939	Sterimol/L: 12.1775

Surface and Volume Properties
Accessible surface: 390.473	Positive charged surface: 264.291	Negative charged surface: 126.182	Volume: 186.5
Hydrophobic surface: 323.127	Hydrophilic surface: 67.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.