MMsINC Database Search


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MMsINC code: MMs02346047

Type: Neutral
Formula: C₇H₆N₂O₂

SMILES:

O(C(=O)c1[nH]ccc1)CC#N

InChI:

InChI=1/C7H6N2O2/c8-3-5-11-7(10)6-2-1-4-9-6/h1-2,4,9H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7816 kcal/mol

Physical Properties
Molecular Weight: 150.137 g/mol	logS: -0.74012	SlogP: 0.695084	Reactive groups: 0

Topological Properties
Globularity: 0.0130923	Sterimol/B1: 2.37422	Sterimol/B2: 2.37589	Sterimol/B3: 3.43056
Sterimol/B4: 3.81519	Sterimol/L: 12.1411

Surface and Volume Properties
Accessible surface: 342.817	Positive charged surface: 187.635	Negative charged surface: 155.182	Volume: 139.5
Hydrophobic surface: 146.221	Hydrophilic surface: 196.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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.