MMsINC Database Search


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MMsINC code: MMs00484666

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(=O)C(N)Cc1cccnc1

InChI:

InChI=1/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9672 kcal/mol

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

Topological Properties
Globularity: 0.0801971	Sterimol/B1: 2.59037	Sterimol/B2: 2.74415	Sterimol/B3: 3.2367
Sterimol/B4: 4.56587	Sterimol/L: 11.6682

Surface and Volume Properties
Accessible surface: 347.853	Positive charged surface: 229.574	Negative charged surface: 118.279	Volume: 158.375
Hydrophobic surface: 196.003	Hydrophilic surface: 151.85

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.