MMsINC Database Search


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MMsINC code: MMs02796110

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

Oc1cc(Nc2ncnc3c2ccc(c3)C(O)=O)ccc1

InChI:

InChI=1/C15H11N3O3/c19-11-3-1-2-10(7-11)18-14-12-5-4-9(15(20)21)6-13(12)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)=63.9097 kcal/mol

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

Topological Properties
Globularity: 0.0181261	Sterimol/B1: 2.24816	Sterimol/B2: 2.52534	Sterimol/B3: 3.42678
Sterimol/B4: 6.4665	Sterimol/L: 16.023

Surface and Volume Properties
Accessible surface: 495.446	Positive charged surface: 289.837	Negative charged surface: 199.778	Volume: 252.25
Hydrophobic surface: 271.139	Hydrophilic surface: 224.307

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02796111
PUBCHEM-ZINC01293243