MMsINC Database Search


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MMsINC code: MMs02294336

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C

InChI:

InChI=1/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2919 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -4.30952	SlogP: 2.5061	Reactive groups: 0

Topological Properties
Globularity: 0.138573	Sterimol/B1: 3.57139	Sterimol/B2: 3.67484	Sterimol/B3: 3.82274
Sterimol/B4: 6.86105	Sterimol/L: 10.4923

Surface and Volume Properties
Accessible surface: 412.402	Positive charged surface: 179.356	Negative charged surface: 233.046	Volume: 202.5
Hydrophobic surface: 177.967	Hydrophilic surface: 234.435

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.