MMsINC Database Search


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MMsINC code: MMs02297410

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

Oc1cc(ccc1O)CC(N)C(=O)N

InChI:

InChI=1/C9H12N2O3/c10-6(9(11)14)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,12-13H,3,10H2,(H2,11,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6785 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.66593	SlogP: -0.54713	Reactive groups: 0

Topological Properties
Globularity: 0.0556456	Sterimol/B1: 2.49283	Sterimol/B2: 2.53127	Sterimol/B3: 3.46914
Sterimol/B4: 5.22364	Sterimol/L: 12.4354

Surface and Volume Properties
Accessible surface: 388.066	Positive charged surface: 247.053	Negative charged surface: 141.012	Volume: 179.75
Hydrophobic surface: 144.801	Hydrophilic surface: 243.265

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02297411
NCID-ZINC01659924