MMsINC Database Search


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MMsINC code: MMs00537281

Type: Neutral
Formula: C₁₀H₈N₄O₅

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])-c1[nH]cnc1[N+](=O)[O-]

InChI:

InChI=1/C10H8N4O5/c1-19-8-3-2-6(4-7(8)13(15)16)9-10(14(17)18)12-5-11-9/h2-5H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.473 kcal/mol

Physical Properties
Molecular Weight: 264.197 g/mol	logS: -4.32638	SlogP: 1.9017	Reactive groups: 0

Topological Properties
Globularity: 0.0578116	Sterimol/B1: 2.50423	Sterimol/B2: 3.54233	Sterimol/B3: 3.62727
Sterimol/B4: 6.40664	Sterimol/L: 13.2923

Surface and Volume Properties
Accessible surface: 437.629	Positive charged surface: 240.356	Negative charged surface: 197.274	Volume: 209.25
Hydrophobic surface: 232.129	Hydrophilic surface: 205.5

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.