MMsINC Database Search


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MMsINC code: MMs02217246

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CCC

InChI:

InChI=1/C10H12N2O3/c1-2-4-10(13)11-8-5-3-6-9(7-8)12(14)15/h3,5-7H,2,4H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6725 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -3.10155	SlogP: 2.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0263549	Sterimol/B1: 2.68485	Sterimol/B2: 2.99058	Sterimol/B3: 4.1139
Sterimol/B4: 4.58723	Sterimol/L: 14.794

Surface and Volume Properties
Accessible surface: 414.089	Positive charged surface: 228.553	Negative charged surface: 185.535	Volume: 193.375
Hydrophobic surface: 267.596	Hydrophilic surface: 146.493

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