MMsINC Database Search


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MMsINC code: MMs01717028

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(N)c1ccc(N(C)C)cc1

InChI:

InChI=1/C9H12N2O/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3772 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.56441	SlogP: 0.8515	Reactive groups: 0

Topological Properties
Globularity: 0.0173092	Sterimol/B1: 2.37706	Sterimol/B2: 2.51324	Sterimol/B3: 2.84932
Sterimol/B4: 4.6395	Sterimol/L: 11.9488

Surface and Volume Properties
Accessible surface: 363.744	Positive charged surface: 261.37	Negative charged surface: 102.374	Volume: 168.25
Hydrophobic surface: 258.431	Hydrophilic surface: 105.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.