MMsINC Database Search


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MMsINC code: MMs00353498

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

o1c(ccc1\C=N\Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C12H11N3O3/c1-9-2-7-12(18-9)8-13-14-10-3-5-11(6-4-10)15(16)17/h2-8,14H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5632 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -3.8621	SlogP: 2.94222	Reactive groups: 0

Topological Properties
Globularity: 0.00349262	Sterimol/B1: 2.10398	Sterimol/B2: 2.45183	Sterimol/B3: 2.5122
Sterimol/B4: 6.22624	Sterimol/L: 16.0516

Surface and Volume Properties
Accessible surface: 485.077	Positive charged surface: 245.629	Negative charged surface: 239.447	Volume: 226.375
Hydrophobic surface: 347.597	Hydrophilic surface: 137.48

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.