MMsINC Database Search


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MMsINC code: MMs02123456

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

O(C(=O)c1n(ccc1)CC#N)C

InChI:

InChI=1/C8H8N2O2/c1-12-8(11)7-3-2-5-10(7)6-4-9/h2-3,5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.864 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -0.63413	SlogP: 1.06468	Reactive groups: 0

Topological Properties
Globularity: 0.0845467	Sterimol/B1: 2.40672	Sterimol/B2: 3.88511	Sterimol/B3: 3.98285
Sterimol/B4: 5.03848	Sterimol/L: 10.449

Surface and Volume Properties
Accessible surface: 357.342	Positive charged surface: 218.857	Negative charged surface: 138.485	Volume: 156.75
Hydrophobic surface: 217.417	Hydrophilic surface: 139.925

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.