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MMsINC code: MMs01072977

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1C(=O)C(C#N)=C(C=C1C)C

InChI:

InChI=1/C13H10N4O4/c1-8-5-9(2)16(13(18)11(8)6-14)15-7-10-3-4-12(21-10)17(19)20/h3-5,7H,1-2H3/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8152 kcal/mol

Physical Properties
Molecular Weight: 286.247 g/mol	logS: -4.46807	SlogP: 2.10778	Reactive groups: 0

Topological Properties
Globularity: 0.0551996	Sterimol/B1: 3.60273	Sterimol/B2: 4.02598	Sterimol/B3: 4.88351
Sterimol/B4: 5.25403	Sterimol/L: 15.8891

Surface and Volume Properties
Accessible surface: 513.903	Positive charged surface: 233.998	Negative charged surface: 279.905	Volume: 248.5
Hydrophobic surface: 288.915	Hydrophilic surface: 224.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.