MMsINC Database Search


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MMsINC code: MMs02616228

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(=O)C(N)Cc1ccncc1

InChI:

InChI=1/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/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)=43.8992 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: 0.15103	SlogP: 0.03597	Reactive groups: 0

Topological Properties
Globularity: 0.0843875	Sterimol/B1: 2.45744	Sterimol/B2: 2.5447	Sterimol/B3: 3.44283
Sterimol/B4: 4.7584	Sterimol/L: 11.1032

Surface and Volume Properties
Accessible surface: 349.708	Positive charged surface: 239.724	Negative charged surface: 109.985	Volume: 158.75
Hydrophobic surface: 195.613	Hydrophilic surface: 154.095

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.