MMsINC Database Search


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MMsINC code: MMs00527585

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)NN(C)C

InChI:

InChI=1/C9H12N2O2/c1-11(2)10-9(13)7-5-3-4-6-8(7)12/h3-6,12H,1-2H3,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9132 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.94193	SlogP: 0.5986	Reactive groups: 0

Topological Properties
Globularity: 0.0878902	Sterimol/B1: 2.42111	Sterimol/B2: 3.96619	Sterimol/B3: 4.43244
Sterimol/B4: 4.69319	Sterimol/L: 12.0275

Surface and Volume Properties
Accessible surface: 389.574	Positive charged surface: 280.555	Negative charged surface: 109.019	Volume: 177
Hydrophobic surface: 313.602	Hydrophilic surface: 75.972

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.