MMsINC Database Search


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MMsINC code: MMs02795927

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

Oc1ccc(Nc2ncnc3c2c(ccc3)C(O)=O)cc1

InChI:

InChI=1/C15H11N3O3/c19-10-6-4-9(5-7-10)18-14-13-11(15(20)21)2-1-3-12(13)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)=81.563 kcal/mol

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

Topological Properties
Globularity: 0.0310524	Sterimol/B1: 2.68912	Sterimol/B2: 3.16593	Sterimol/B3: 4.92005
Sterimol/B4: 5.17657	Sterimol/L: 14.8214

Surface and Volume Properties
Accessible surface: 481.151	Positive charged surface: 272.238	Negative charged surface: 202.666	Volume: 247.625
Hydrophobic surface: 288.157	Hydrophilic surface: 192.994

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

MMs02795928
PUBCHEM-ZINC01293028