MMsINC Database Search


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MMsINC code: MMs02302825

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

Oc1cc(N2CC2)c(O)cc1N1CC1

InChI:

InChI=1/C10H12N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6,13-14H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.809 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.81348	SlogP: 0.7378	Reactive groups: 1

Topological Properties
Globularity: 0.0770355	Sterimol/B1: 2.36699	Sterimol/B2: 3.0376	Sterimol/B3: 3.56678
Sterimol/B4: 5.36719	Sterimol/L: 11.6454

Surface and Volume Properties
Accessible surface: 388.818	Positive charged surface: 235.263	Negative charged surface: 153.555	Volume: 185.75
Hydrophobic surface: 282.539	Hydrophilic surface: 106.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.