MMsINC Database Search


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MMsINC code: MMs02795926

Type: Ionized
Formula: C₁₅H₁₀N₃O₃-

SMILES:

Oc1cc(Nc2ncnc3c2c(ccc3)C(=O)[O-])ccc1

InChI:

InChI=1/C15H11N3O3/c19-10-4-1-3-9(7-10)18-14-13-11(15(20)21)5-2-6-12(13)16-8-17-14/h1-8,19H,(H,20,21)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1759 kcal/mol

Physical Properties
Molecular Weight: 280.263 g/mol	logS: -3.9339	SlogP: 1.4425	Reactive groups: 0

Topological Properties
Globularity: 0.01847	Sterimol/B1: 2.097	Sterimol/B2: 3.19576	Sterimol/B3: 3.87692
Sterimol/B4: 6.73537	Sterimol/L: 14.39

Surface and Volume Properties
Accessible surface: 472.787	Positive charged surface: 254.696	Negative charged surface: 213.217	Volume: 247.375
Hydrophobic surface: 291.172	Hydrophilic surface: 181.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02795925
PUBCHEM-ZINC01293027