MMsINC Database Search


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MMsINC code: MMs03121982

Type: Neutral
Formula: C₁₂H₉N₅O₅

SMILES:

O=C(N)c1cc([N+](=O)[O-])cnc1Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H9N5O5/c13-11(18)10-5-9(17(21)22)6-14-12(10)15-7-2-1-3-8(4-7)16(19)20/h1-6H,(H2,13,18)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0325 kcal/mol

Physical Properties
Molecular Weight: 303.234 g/mol	logS: -3.8909	SlogP: 1.7405	Reactive groups: 0

Topological Properties
Globularity: 0.0301886	Sterimol/B1: 2.11669	Sterimol/B2: 3.47307	Sterimol/B3: 3.80377
Sterimol/B4: 6.83459	Sterimol/L: 15.1886

Surface and Volume Properties
Accessible surface: 485.273	Positive charged surface: 218.733	Negative charged surface: 266.54	Volume: 240.5
Hydrophobic surface: 207.028	Hydrophilic surface: 278.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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.