MMsINC Database Search


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MMsINC code: MMs02382885

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1cc(C)c(N(C)C)cc1

InChI:

InChI=1/C9H12N2O2/c1-7-6-8(11(12)13)4-5-9(7)10(2)3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4589 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -2.26299	SlogP: 1.96922	Reactive groups: 0

Topological Properties
Globularity: 0.144802	Sterimol/B1: 2.16952	Sterimol/B2: 3.54708	Sterimol/B3: 3.60034
Sterimol/B4: 6.41891	Sterimol/L: 11.3138

Surface and Volume Properties
Accessible surface: 374.596	Positive charged surface: 231.736	Negative charged surface: 142.861	Volume: 176
Hydrophobic surface: 292.198	Hydrophilic surface: 82.398

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.