MMsINC Database Search


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MMsINC code: MMs02302078

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(NCCc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C10H12N2O3/c1-8(13)11-7-6-9-2-4-10(5-3-9)12(14)15/h2-5H,6-7H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3406 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.39007	SlogP: 1.27337	Reactive groups: 0

Topological Properties
Globularity: 0.0555445	Sterimol/B1: 3.35063	Sterimol/B2: 3.41087	Sterimol/B3: 3.61777
Sterimol/B4: 3.61919	Sterimol/L: 14.7598

Surface and Volume Properties
Accessible surface: 424.684	Positive charged surface: 219.098	Negative charged surface: 205.585	Volume: 193.75
Hydrophobic surface: 286.25	Hydrophilic surface: 138.434

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.