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MMsINC code: MMs03805650

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

O=C1N=C(NC(Cc2c3c([nH]c2)cccc3)C(O)=O)C=CN1

InChI:

InChI=1/C15H14N4O3/c20-14(21)12(18-13-5-6-16-15(22)19-13)7-9-8-17-11-4-2-1-3-10(9)11/h1-6,8,12,17H,7H2,(H,20,21)(H2,16,18,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5969 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -2.62293	SlogP: 1.38857	Reactive groups: 0

Topological Properties
Globularity: 0.255782	Sterimol/B1: 3.05827	Sterimol/B2: 4.30391	Sterimol/B3: 5.89736
Sterimol/B4: 6.22643	Sterimol/L: 12.7296

Surface and Volume Properties
Accessible surface: 522.293	Positive charged surface: 290.224	Negative charged surface: 228.459	Volume: 269.75
Hydrophobic surface: 295.22	Hydrophilic surface: 227.073

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03805651
PUBCHEM-ZINC06576298