MMsINC Database Search


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MMsINC code: MMs02368461

Type: Neutral
Formula: C₈H₁₂N₂O

SMILES:

Oc1cc(ccc1)CN(N)C

InChI:

InChI=1/C8H12N2O/c1-10(9)6-7-3-2-4-8(11)5-7/h2-5,11H,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8317 kcal/mol

Physical Properties
Molecular Weight: 152.197 g/mol	logS: -0.74336	SlogP: 0.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0931796	Sterimol/B1: 2.78903	Sterimol/B2: 2.95982	Sterimol/B3: 3.20961
Sterimol/B4: 4.60343	Sterimol/L: 10.8925

Surface and Volume Properties
Accessible surface: 355.559	Positive charged surface: 257.264	Negative charged surface: 98.2958	Volume: 158.25
Hydrophobic surface: 246.478	Hydrophilic surface: 109.081

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: no related molecules available.