MMsINC Database Search


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MMsINC code: MMs01747515

Type: Neutral
Formula: C₁₅H₁₁N₅O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C15H11N5O3/c21-14(9-5-6-10(8-17-23)16-7-9)20-19-13-11-3-1-2-4-12(11)18-15(13)22/h1-8,23H,(H,20,21)(H,18,19,22)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.203 kcal/mol

Physical Properties
Molecular Weight: 309.285 g/mol	logS: -2.90399	SlogP: 0.9759	Reactive groups: 0

Topological Properties
Globularity: 1.6125e-07	Sterimol/B1: 2.09919	Sterimol/B2: 2.10041	Sterimol/B3: 3.32956
Sterimol/B4: 5.52181	Sterimol/L: 18.8432

Surface and Volume Properties
Accessible surface: 551.188	Positive charged surface: 320.215	Negative charged surface: 230.972	Volume: 272.375
Hydrophobic surface: 295.428	Hydrophilic surface: 255.76

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: no related molecules available.