MMsINC Database Search


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MMsINC code: MMs02300365

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N(C)C)c1ccncc1

InChI:

InChI=1/C8H10N2O/c1-10(2)8(11)7-3-5-9-6-4-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5277 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.16688	SlogP: 0.7834	Reactive groups: 0

Topological Properties
Globularity: 0.0678013	Sterimol/B1: 2.40081	Sterimol/B2: 2.99446	Sterimol/B3: 3.28155
Sterimol/B4: 4.3495	Sterimol/L: 10.5236

Surface and Volume Properties
Accessible surface: 335.807	Positive charged surface: 269.305	Negative charged surface: 66.5017	Volume: 152.375
Hydrophobic surface: 284.511	Hydrophilic surface: 51.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.