MMsINC Database Search


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MMsINC code: MMs03922453

Type: Neutral
Formula: C₁₂H₁₀N₆O₅

SMILES:

Oc1c(N=Nc2cc(N)ccc2N)cc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C12H10N6O5/c13-6-1-2-8(14)9(3-6)15-16-10-4-7(17(20)21)5-11(12(10)19)18(22)23/h1-5,19H,13-14H2/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.051 kcal/mol

Physical Properties
Molecular Weight: 318.249 g/mol	logS: -3.93795	SlogP: 2.7884	Reactive groups: 0

Topological Properties
Globularity: 0.244072	Sterimol/B1: 3.13141	Sterimol/B2: 3.35554	Sterimol/B3: 5.38474
Sterimol/B4: 5.76365	Sterimol/L: 12.7989

Surface and Volume Properties
Accessible surface: 469.733	Positive charged surface: 209.572	Negative charged surface: 260.161	Volume: 249.75
Hydrophobic surface: 171.957	Hydrophilic surface: 297.776

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.