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MMsINC code: MMs01393337

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1nccc(NCc2ccccc2)c1

InChI:

InChI=1/C13H12N2O2/c16-13(17)12-8-11(6-7-14-12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1481 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -2.07387	SlogP: 1.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0808651	Sterimol/B1: 3.64069	Sterimol/B2: 3.64218	Sterimol/B3: 4.09352
Sterimol/B4: 4.85037	Sterimol/L: 15.0072

Surface and Volume Properties
Accessible surface: 453.744	Positive charged surface: 253.317	Negative charged surface: 200.427	Volume: 221.125
Hydrophobic surface: 329.041	Hydrophilic surface: 124.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01393336
ENAMINE-ZINC03356977