MMsINC Database Search


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MMsINC code: MMs03078683

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

OC1CC(N(C)C1=O)c1cccnc1

InChI:

InChI=1/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.403 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.31495	SlogP: 0.4412	Reactive groups: 0

Topological Properties
Globularity: 0.159052	Sterimol/B1: 2.14577	Sterimol/B2: 2.56142	Sterimol/B3: 3.89704
Sterimol/B4: 6.08381	Sterimol/L: 11.7293

Surface and Volume Properties
Accessible surface: 381.539	Positive charged surface: 275.257	Negative charged surface: 106.283	Volume: 184.125
Hydrophobic surface: 276.327	Hydrophilic surface: 105.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.