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MMsINC code: MMs02256169

Type: Tautomer
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC=1NN(C(=O)C=1CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8357 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.09514	SlogP: 1.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0341267	Sterimol/B1: 2.15982	Sterimol/B2: 2.98649	Sterimol/B3: 3.51309
Sterimol/B4: 5.6108	Sterimol/L: 13.179

Surface and Volume Properties
Accessible surface: 410.504	Positive charged surface: 250.131	Negative charged surface: 160.374	Volume: 195
Hydrophobic surface: 292.536	Hydrophilic surface: 117.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02256167
NCID-ZINC01603495