MMsINC Database Search


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MMsINC code: MMs00287673

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

o1c2c(ncnc2NCC(O)=O)c2c1cccc2

InChI:

InChI=1/C12H9N3O3/c16-9(17)5-13-12-11-10(14-6-15-12)7-3-1-2-4-8(7)18-11/h1-4,6H,5H2,(H,16,17)(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3234 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -3.65211	SlogP: 1.8725	Reactive groups: 0

Topological Properties
Globularity: 0.00478599	Sterimol/B1: 2.37296	Sterimol/B2: 2.37714	Sterimol/B3: 4.28275
Sterimol/B4: 5.45833	Sterimol/L: 14.9886

Surface and Volume Properties
Accessible surface: 448.08	Positive charged surface: 283.046	Negative charged surface: 159.19	Volume: 211.875
Hydrophobic surface: 246.312	Hydrophilic surface: 201.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00287674
ASINEX-ZINC03174790