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MMsINC code: MMs01898964

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

OC(=O)c1cc2CCCCc2nc1N

InChI:

InChI=1/C10H12N2O2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h5H,1-4H2,(H2,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7195 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.21709	SlogP: 1.24074	Reactive groups: 0

Topological Properties
Globularity: 0.0430165	Sterimol/B1: 2.74976	Sterimol/B2: 2.94049	Sterimol/B3: 2.96282
Sterimol/B4: 5.40499	Sterimol/L: 11.5112

Surface and Volume Properties
Accessible surface: 379.272	Positive charged surface: 273.164	Negative charged surface: 106.109	Volume: 180.375
Hydrophobic surface: 214.616	Hydrophilic surface: 164.656

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01898965
IBS-ZINC04824244