MMsINC Database Search


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MMsINC code: MMs02920469

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O(C(C(=O)N\N=C\c1c2c([nH]c1)cccc2)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H16N4O4/c1-12(26-17-9-5-4-8-16(17)22(24)25)18(23)21-20-11-13-10-19-15-7-3-2-6-14(13)15/h2-12,19H,1H3,(H,21,23)/b20-11+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.204 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -5.02231	SlogP: 2.9937	Reactive groups: 0

Topological Properties
Globularity: 0.023441	Sterimol/B1: 2.36852	Sterimol/B2: 3.10128	Sterimol/B3: 4.61298
Sterimol/B4: 7.09106	Sterimol/L: 18.5641

Surface and Volume Properties
Accessible surface: 609.422	Positive charged surface: 314.096	Negative charged surface: 289.106	Volume: 316.875
Hydrophobic surface: 397.083	Hydrophilic surface: 212.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.