MMsINC Database Search


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MMsINC code: MMs02676000

Type: Neutral
Formula: C₈H₈N₃O+

SMILES:

O=C(N)c1ccc[n+](c1)CC#N

InChI:

InChI=1/C8H7N3O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h1-2,4,6H,5H2,(H-,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1458 kcal/mol

Physical Properties
Molecular Weight: 162.172 g/mol	logS: -0.62585	SlogP: -0.137016	Reactive groups: 0

Topological Properties
Globularity: 0.0613123	Sterimol/B1: 2.5321	Sterimol/B2: 2.55839	Sterimol/B3: 3.823
Sterimol/B4: 5.97562	Sterimol/L: 11.1187

Surface and Volume Properties
Accessible surface: 345.162	Positive charged surface: 219.746	Negative charged surface: 125.416	Volume: 154.875
Hydrophobic surface: 131.963	Hydrophilic surface: 213.199

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.