MMsINC Database Search


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MMsINC code: MMs03347385

Type: Ionized
Formula: C₁₅H₁₂N₃O₃-

SMILES:

O=C(N\N=C(/C)\c1ccccc1C(=O)[O-])c1ccncc1

InChI:

InChI=1/C15H13N3O3/c1-10(12-4-2-3-5-13(12)15(20)21)17-18-14(19)11-6-8-16-9-7-11/h2-9H,1H3,(H,18,19)(H,20,21)/p-1/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2059 kcal/mol

Physical Properties
Molecular Weight: 282.279 g/mol	logS: -2.81602	SlogP: 0.5991	Reactive groups: 0

Topological Properties
Globularity: 0.133293	Sterimol/B1: 2.22359	Sterimol/B2: 3.203	Sterimol/B3: 4.96357
Sterimol/B4: 7.64665	Sterimol/L: 13.5835

Surface and Volume Properties
Accessible surface: 497.584	Positive charged surface: 277.161	Negative charged surface: 220.424	Volume: 264
Hydrophobic surface: 351.443	Hydrophilic surface: 146.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03347384
PUBCHEM-ZINC05685715