MMsINC Database Search


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MMsINC code: MMs02225339

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1NC(=O)NC1C(C)c1ccccc1

InChI:

InChI=1/C11H12N2O2/c1-7(8-5-3-2-4-6-8)9-10(14)13-11(15)12-9/h2-7,9H,1H3,(H2,12,13,14,15)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0531 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.17162	SlogP: 0.9981	Reactive groups: 0

Topological Properties
Globularity: 0.13925	Sterimol/B1: 2.28714	Sterimol/B2: 3.50939	Sterimol/B3: 4.44509
Sterimol/B4: 4.92771	Sterimol/L: 11.8688

Surface and Volume Properties
Accessible surface: 388.718	Positive charged surface: 217.954	Negative charged surface: 170.764	Volume: 193.125
Hydrophobic surface: 229.281	Hydrophilic surface: 159.437

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

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.