MMsINC Database Search


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MMsINC code: MMs03019181

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1N(NC(=O)C)Cc2c(C1)cccc2

InChI:

InChI=1/C11H12N2O2/c1-8(14)12-13-7-10-5-3-2-4-9(10)6-11(13)15/h2-5H,6-7H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0491 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.90074	SlogP: 0.88877	Reactive groups: 0

Topological Properties
Globularity: 0.039972	Sterimol/B1: 2.59699	Sterimol/B2: 3.19932	Sterimol/B3: 3.79298
Sterimol/B4: 4.44652	Sterimol/L: 13.4671

Surface and Volume Properties
Accessible surface: 407.232	Positive charged surface: 251.467	Negative charged surface: 155.765	Volume: 194.375
Hydrophobic surface: 316.322	Hydrophilic surface: 90.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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.