MMsINC Database Search


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MMsINC code: MMs00484073

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(=O)C(N)Cc1ncccc1

InChI:

InChI=1/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.886 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.00189	SlogP: 0.03597	Reactive groups: 0

Topological Properties
Globularity: 0.114758	Sterimol/B1: 2.70018	Sterimol/B2: 2.88248	Sterimol/B3: 3.8706
Sterimol/B4: 4.77694	Sterimol/L: 11.7476

Surface and Volume Properties
Accessible surface: 356.96	Positive charged surface: 229.598	Negative charged surface: 127.362	Volume: 158.125
Hydrophobic surface: 207.821	Hydrophilic surface: 149.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.