MMsINC Database Search


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MMsINC code: MMs03483263

Type: Neutral
Formula: C₈H₈N₃O₂+

SMILES:

O(C)c1cc(ccc1[N+]#N)C(=O)N

InChI:

InChI=1/C8H7N3O2/c1-13-7-4-5(8(9)12)2-3-6(7)11-10/h2-4H,1H3,(H-,9,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7567 kcal/mol

Physical Properties
Molecular Weight: 178.171 g/mol	logS: -1.728	SlogP: 1.27868	Reactive groups: 0

Topological Properties
Globularity: 0.0137258	Sterimol/B1: 2.37385	Sterimol/B2: 2.37527	Sterimol/B3: 2.38397
Sterimol/B4: 6.74627	Sterimol/L: 10.817

Surface and Volume Properties
Accessible surface: 365.424	Positive charged surface: 212.838	Negative charged surface: 152.586	Volume: 160.375
Hydrophobic surface: 190.553	Hydrophilic surface: 174.871

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