MMsINC Database Search


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MMsINC code: MMs02007315

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3407 kcal/mol

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

Topological Properties
Globularity: 0.0240346	Sterimol/B1: 2.6224	Sterimol/B2: 2.91039	Sterimol/B3: 3.51334
Sterimol/B4: 4.17588	Sterimol/L: 14.9727

Surface and Volume Properties
Accessible surface: 418.094	Positive charged surface: 231.108	Negative charged surface: 186.987	Volume: 192.5
Hydrophobic surface: 271.837	Hydrophilic surface: 146.257

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.