MMsINC Database Search


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MMsINC code: MMs02472897

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1N(NC(=O)C1CC)c1ccccc1

InChI:

InChI=1/C11H12N2O2/c1-2-9-10(14)12-13(11(9)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9176 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.51322	SlogP: 1.0906	Reactive groups: 0

Topological Properties
Globularity: 0.0350813	Sterimol/B1: 2.64227	Sterimol/B2: 3.38567	Sterimol/B3: 3.69208
Sterimol/B4: 4.04525	Sterimol/L: 13.3558

Surface and Volume Properties
Accessible surface: 399.519	Positive charged surface: 230.409	Negative charged surface: 169.109	Volume: 192.25
Hydrophobic surface: 284.95	Hydrophilic surface: 114.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.