MMsINC Database Search


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MMsINC code: MMs02327914

Type: Neutral
Formula: C₈H₈N₃O+

SMILES:

O\N=C(\C#N)/c1cc[n+](cc1)C

InChI:

InChI=1/C8H7N3O/c1-11-4-2-7(3-5-11)8(6-9)10-12/h2-5H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.825 kcal/mol

Physical Properties
Molecular Weight: 162.172 g/mol	logS: -0.49386	SlogP: 0.572184	Reactive groups: 0

Topological Properties
Globularity: 0.0107936	Sterimol/B1: 2.10269	Sterimol/B2: 2.51327	Sterimol/B3: 3.47032
Sterimol/B4: 4.55569	Sterimol/L: 11.5508

Surface and Volume Properties
Accessible surface: 359.309	Positive charged surface: 246.804	Negative charged surface: 112.505	Volume: 158.75
Hydrophobic surface: 153.481	Hydrophilic surface: 205.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.