MMsINC Database Search


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MMsINC code: MMs02628529

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)CC

InChI:

InChI=1/C10H12N2O3/c1-3-10(13)11-8-5-4-6-9(7(8)2)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6446 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.7468	SlogP: 2.25172	Reactive groups: 0

Topological Properties
Globularity: 0.0312354	Sterimol/B1: 2.54505	Sterimol/B2: 3.01326	Sterimol/B3: 4.19465
Sterimol/B4: 4.60781	Sterimol/L: 13.6147

Surface and Volume Properties
Accessible surface: 404.941	Positive charged surface: 220.331	Negative charged surface: 184.61	Volume: 191.625
Hydrophobic surface: 278.883	Hydrophilic surface: 126.058

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.