MMsINC Database Search


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MMsINC code: MMs03699443

Type: Neutral
Formula: C₈H₈N₃O₃+

SMILES:

Oc1cc(N[N+]#N)ccc1C(OC)=O

InChI:

InChI=1/C8H7N3O3/c1-14-8(13)6-3-2-5(10-11-9)4-7(6)12/h2-4H,1H3,(H-,10,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9993 kcal/mol

Physical Properties
Molecular Weight: 194.17 g/mol	logS: -1.14257	SlogP: 1.35878	Reactive groups: 1

Topological Properties
Globularity: 0.0116152	Sterimol/B1: 2.34215	Sterimol/B2: 2.40497	Sterimol/B3: 3.24507
Sterimol/B4: 5.09432	Sterimol/L: 12.7504

Surface and Volume Properties
Accessible surface: 384.705	Positive charged surface: 236.303	Negative charged surface: 148.402	Volume: 167.375
Hydrophobic surface: 208.108	Hydrophilic surface: 176.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.