MMsINC Database Search


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MMsINC code: MMs00579391

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C10H12N2O3/c1-7(11-8(2)13)9-3-5-10(6-4-9)12(14)15/h3-7H,1-2H3,(H,11,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1355 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.65581	SlogP: 1.8874	Reactive groups: 0

Topological Properties
Globularity: 0.108726	Sterimol/B1: 2.34302	Sterimol/B2: 2.35189	Sterimol/B3: 4.37082
Sterimol/B4: 5.37729	Sterimol/L: 13.5271

Surface and Volume Properties
Accessible surface: 417.586	Positive charged surface: 205.723	Negative charged surface: 211.863	Volume: 192.75
Hydrophobic surface: 269.632	Hydrophilic surface: 147.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.