MMsINC Database Search


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MMsINC code: MMs00497125

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(NCCc1ccccc1)c1ccncc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O3/c18-14(12-7-8-16-10-13(12)15(19)20)17-9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7943 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.33209	SlogP: 0.41757	Reactive groups: 0

Topological Properties
Globularity: 0.0304402	Sterimol/B1: 2.76545	Sterimol/B2: 3.07097	Sterimol/B3: 3.86556
Sterimol/B4: 4.89382	Sterimol/L: 15.8892

Surface and Volume Properties
Accessible surface: 498.232	Positive charged surface: 294.358	Negative charged surface: 203.874	Volume: 252.875
Hydrophobic surface: 376.722	Hydrophilic surface: 121.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00497124
CHEMBLOCK-ZINC00095153