MMsINC Database Search


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MMsINC code: MMs02365942

Type: Neutral
Formula: C₁₁H₇N₅O₃

SMILES:

O(c1ccccc1[N+](=O)[O-])c1ncnc2nc[nH]c12

InChI:

InChI=1/C11H7N5O3/c17-16(18)7-3-1-2-4-8(7)19-11-9-10(13-5-12-9)14-6-15-11/h1-6H,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4609 kcal/mol

Physical Properties
Molecular Weight: 257.209 g/mol	logS: -4.35614	SlogP: 2.0534	Reactive groups: 0

Topological Properties
Globularity: 0.159591	Sterimol/B1: 3.16498	Sterimol/B2: 3.33609	Sterimol/B3: 4.29509
Sterimol/B4: 5.0332	Sterimol/L: 13.2202

Surface and Volume Properties
Accessible surface: 430.841	Positive charged surface: 252.681	Negative charged surface: 178.16	Volume: 212
Hydrophobic surface: 248.661	Hydrophilic surface: 182.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.