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MMsINC code: MMs02796117

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

O(C)c1ccc(Nc2ncnc3c2ccc(c3)C(=O)[O-])cc1

InChI:

InChI=1/C16H13N3O3/c1-22-12-5-3-11(4-6-12)19-15-13-7-2-10(16(20)21)8-14(13)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7389 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -4.34623	SlogP: 1.7455	Reactive groups: 0

Topological Properties
Globularity: 0.0241511	Sterimol/B1: 2.53027	Sterimol/B2: 3.17533	Sterimol/B3: 3.67837
Sterimol/B4: 5.86923	Sterimol/L: 17.9423

Surface and Volume Properties
Accessible surface: 515.968	Positive charged surface: 302.205	Negative charged surface: 208.424	Volume: 271.5
Hydrophobic surface: 343.541	Hydrophilic surface: 172.427

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:

MMs02796116
PUBCHEM-ZINC01293247