MMsINC Database Search


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MMsINC code: MMs00021371

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)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)=93.3793 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -4.62297	SlogP: 2.5061	Reactive groups: 0

Topological Properties
Globularity: 0.122135	Sterimol/B1: 2.38399	Sterimol/B2: 4.62566	Sterimol/B3: 4.86392
Sterimol/B4: 6.06951	Sterimol/L: 10.5247

Surface and Volume Properties
Accessible surface: 415.016	Positive charged surface: 190.411	Negative charged surface: 224.605	Volume: 203.25
Hydrophobic surface: 173.022	Hydrophilic surface: 241.994

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.