MMsINC Database Search


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MMsINC code: MMs02256167

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9751 kcal/mol

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

Topological Properties
Globularity: 0.0349751	Sterimol/B1: 2.64238	Sterimol/B2: 3.38558	Sterimol/B3: 3.69284
Sterimol/B4: 4.04544	Sterimol/L: 13.3575

Surface and Volume Properties
Accessible surface: 401.155	Positive charged surface: 230.442	Negative charged surface: 170.713	Volume: 192.375
Hydrophobic surface: 287.513	Hydrophilic surface: 113.642

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

MMs02256169
NCID-ZINC01603495