MMsINC Database Search


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MMsINC code: MMs00292329

Type: Neutral
Formula: C₁₃H₁₀N₄O₅

SMILES:

O=C(Nc1ccc(N)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N4O5/c14-9-3-6-11(12(7-9)17(21)22)15-13(18)8-1-4-10(5-2-8)16(19)20/h1-7H,14H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.865 kcal/mol

Physical Properties
Molecular Weight: 302.246 g/mol	logS: -4.65621	SlogP: 2.3375	Reactive groups: 0

Topological Properties
Globularity: 0.0118689	Sterimol/B1: 2.097	Sterimol/B2: 2.45195	Sterimol/B3: 2.97443
Sterimol/B4: 6.66263	Sterimol/L: 16.5211

Surface and Volume Properties
Accessible surface: 486.186	Positive charged surface: 210.726	Negative charged surface: 275.46	Volume: 246.875
Hydrophobic surface: 242.4	Hydrophilic surface: 243.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.