MMsINC Database Search


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MMsINC code: MMs03692153

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C(\N=C\N(C)C)c1ccccc1

InChI:

InChI=1/C10H12N2O/c1-12(2)8-11-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7756 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.80338	SlogP: 1.4167	Reactive groups: 0

Topological Properties
Globularity: 0.0118815	Sterimol/B1: 2.37651	Sterimol/B2: 2.51325	Sterimol/B3: 2.53634
Sterimol/B4: 5.49485	Sterimol/L: 13.3149

Surface and Volume Properties
Accessible surface: 401.068	Positive charged surface: 284.057	Negative charged surface: 117.011	Volume: 183.75
Hydrophobic surface: 347.152	Hydrophilic surface: 53.916

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.