MMsINC Database Search


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MMsINC code: MMs03219832

Type: Neutral
Formula: C₈H₇N₂O+

SMILES:

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

InChI:

InChI=1/C8H7N2O/c1-6(11)7-3-2-4-8(5-7)10-9/h2-5H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6115 kcal/mol

Physical Properties
Molecular Weight: 147.157 g/mol	logS: -1.73777	SlogP: 2.37378	Reactive groups: 0

Topological Properties
Globularity: 0.0165258	Sterimol/B1: 2.37471	Sterimol/B2: 2.3754	Sterimol/B3: 3.79634
Sterimol/B4: 4.37274	Sterimol/L: 11.2766

Surface and Volume Properties
Accessible surface: 332.666	Positive charged surface: 149.708	Negative charged surface: 182.959	Volume: 141.125
Hydrophobic surface: 223.862	Hydrophilic surface: 108.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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.