MMsINC Database Search


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MMsINC code: MMs02296239

Type: Ionized
Formula: C₁₂H₁₃N₂O₃-

SMILES:

O=C([O-])C1(NC(=O)NC)CC1c1ccccc1

InChI:

InChI=1/C12H14N2O3/c1-13-11(17)14-12(10(15)16)7-9(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,16)(H2,13,14,17)/p-1/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7012 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -1.91516	SlogP: -0.4084	Reactive groups: 1

Topological Properties
Globularity: 0.102488	Sterimol/B1: 2.50342	Sterimol/B2: 3.70004	Sterimol/B3: 4.07007
Sterimol/B4: 5.52817	Sterimol/L: 14.4917

Surface and Volume Properties
Accessible surface: 450.2	Positive charged surface: 273.075	Negative charged surface: 177.125	Volume: 220.75
Hydrophobic surface: 302.718	Hydrophilic surface: 147.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02296238
NCID-ZINC01658316