MMsINC Database Search


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MMsINC code: MMs00043596

Type: Neutral
Formula: C₈H₅N₃O₃

SMILES:

o1nc(nc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0999 kcal/mol

Physical Properties
Molecular Weight: 191.146 g/mol	logS: -4.14214	SlogP: 1.6448	Reactive groups: 0

Topological Properties
Globularity: 4.12604e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0982	Sterimol/B3: 2.53016
Sterimol/B4: 6.33319	Sterimol/L: 12.4346

Surface and Volume Properties
Accessible surface: 352.121	Positive charged surface: 157.091	Negative charged surface: 195.029	Volume: 157
Hydrophobic surface: 182.728	Hydrophilic surface: 169.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.