MMsINC Database Search


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MMsINC code: MMs01935755

Type: Neutral
Formula: C₁₀H₉N₃O₄

SMILES:

O=C1N(c2cc(C=O)c([N+](=O)[O-])cc2N1C)C

InChI:

InChI=1/C10H9N3O4/c1-11-8-3-6(5-14)7(13(16)17)4-9(8)12(2)10(11)15/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7297 kcal/mol

Physical Properties
Molecular Weight: 235.199 g/mol	logS: -2.19091	SlogP: 1.4133	Reactive groups: 1

Topological Properties
Globularity: 0.024902	Sterimol/B1: 2.13812	Sterimol/B2: 2.51587	Sterimol/B3: 2.57441
Sterimol/B4: 7.08122	Sterimol/L: 11.5081

Surface and Volume Properties
Accessible surface: 405.78	Positive charged surface: 249.256	Negative charged surface: 156.524	Volume: 198
Hydrophobic surface: 230.249	Hydrophilic surface: 175.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.