MMsINC Database Search


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MMsINC code: MMs03093205

Type: Neutral
Formula: C₁₂H₁₅N₃O₅

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1[N+](=O)[O-])C(C)(C)C)C

InChI:

InChI=1/C12H15N3O5/c1-7(16)13-9-6-10(14(17)18)8(12(2,3)4)5-11(9)15(19)20/h5-6H,1-4H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.119 kcal/mol

Physical Properties
Molecular Weight: 281.268 g/mol	logS: -4.88092	SlogP: 2.7589	Reactive groups: 0

Topological Properties
Globularity: 0.0695541	Sterimol/B1: 3.48569	Sterimol/B2: 3.57735	Sterimol/B3: 4.51914
Sterimol/B4: 6.23248	Sterimol/L: 13.0127

Surface and Volume Properties
Accessible surface: 457.371	Positive charged surface: 224.334	Negative charged surface: 233.037	Volume: 240.375
Hydrophobic surface: 246.265	Hydrophilic surface: 211.106

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.