MMsINC Database Search


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MMsINC code: MMs02892821

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1ccc(C)c2C)-c1ncccc1

InChI:

InChI=1/C17H14N2O2/c1-10-6-7-12-13(17(20)21)9-15(19-16(12)11(10)2)14-5-3-4-8-18-14/h3-9H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6776 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -3.9435	SlogP: 2.27714	Reactive groups: 0

Topological Properties
Globularity: 0.0116973	Sterimol/B1: 2.48974	Sterimol/B2: 2.63713	Sterimol/B3: 2.90789
Sterimol/B4: 7.92483	Sterimol/L: 14.7399

Surface and Volume Properties
Accessible surface: 492.421	Positive charged surface: 265.13	Negative charged surface: 221.7	Volume: 269.5
Hydrophobic surface: 382.569	Hydrophilic surface: 109.852

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02892820
PUBCHEM-ZINC02521468