MMsINC Database Search


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MMsINC code: MMs01251909

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

OC(=O)c1cccnc1N1CCCC1

InChI:

InChI=1/C10H12N2O2/c13-10(14)8-4-3-5-11-9(8)12-6-1-2-7-12/h3-5H,1-2,6-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1902 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.88719	SlogP: 1.38	Reactive groups: 0

Topological Properties
Globularity: 0.140158	Sterimol/B1: 3.16061	Sterimol/B2: 3.20414	Sterimol/B3: 3.52702
Sterimol/B4: 6.50981	Sterimol/L: 10.5432

Surface and Volume Properties
Accessible surface: 385.528	Positive charged surface: 289.51	Negative charged surface: 96.0187	Volume: 185.375
Hydrophobic surface: 281.206	Hydrophilic surface: 104.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01251910
ENAMINE-ZINC02563883