MMsINC Database Search


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MMsINC code: MMs02795814

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

Oc1cc(Nc2ncnc3c2cccc3)ccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9031 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -3.67345	SlogP: 2.7772	Reactive groups: 0

Topological Properties
Globularity: 0.0246479	Sterimol/B1: 2.57145	Sterimol/B2: 2.67318	Sterimol/B3: 3.29429
Sterimol/B4: 6.24858	Sterimol/L: 16.2237

Surface and Volume Properties
Accessible surface: 485.768	Positive charged surface: 292.489	Negative charged surface: 187.872	Volume: 250.375
Hydrophobic surface: 279.065	Hydrophilic surface: 206.703

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02795815
PUBCHEM-ZINC01292919