MMsINC Database Search


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MMsINC code: MMs01342361

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O(C(=O)Cc1n(C)c(cc1)C#N)C

InChI:

InChI=1/C9H10N2O2/c1-11-7(5-9(12)13-2)3-4-8(11)6-10/h3-4H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8589 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -0.82208	SlogP: 0.971454	Reactive groups: 1

Topological Properties
Globularity: 0.114375	Sterimol/B1: 1.969	Sterimol/B2: 3.15835	Sterimol/B3: 3.48325
Sterimol/B4: 6.01178	Sterimol/L: 13.2148

Surface and Volume Properties
Accessible surface: 388.673	Positive charged surface: 265.864	Negative charged surface: 122.809	Volume: 176.25
Hydrophobic surface: 275.461	Hydrophilic surface: 113.212

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.