MMsINC Database Search


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MMsINC code: MMs01120394

Type: Neutral
Formula: C₇H₆N₂O

SMILES:

O(C)c1nccc(c1)C#N

InChI:

InChI=1/C7H6N2O/c1-10-7-4-6(5-8)2-3-9-7/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2479 kcal/mol

Physical Properties
Molecular Weight: 134.138 g/mol	logS: -0.83931	SlogP: 0.961884	Reactive groups: 0

Topological Properties
Globularity: 0.0185006	Sterimol/B1: 2.37448	Sterimol/B2: 2.37591	Sterimol/B3: 3.35212
Sterimol/B4: 4.50649	Sterimol/L: 11.3277

Surface and Volume Properties
Accessible surface: 317.28	Positive charged surface: 221.491	Negative charged surface: 95.7883	Volume: 133.125
Hydrophobic surface: 214.639	Hydrophilic surface: 102.641

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