MMsINC Database Search


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MMsINC code: MMs03687467

Type: Neutral
Formula: C₁₄H₁₃N₅O₄

SMILES:

Oc1cc(ccc1)C1n2nnnc2NC(C(OC)=O)=C1C(=O)C

InChI:

InChI=1/C14H13N5O4/c1-7(20)10-11(13(22)23-2)15-14-16-17-18-19(14)12(10)8-4-3-5-9(21)6-8/h3-6,12,21H,1-2H3,(H,15,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5408 kcal/mol

Physical Properties
Molecular Weight: 315.289 g/mol	logS: -2.5103	SlogP: 0.5052	Reactive groups: 1

Topological Properties
Globularity: 0.172808	Sterimol/B1: 2.47282	Sterimol/B2: 3.32177	Sterimol/B3: 5.27119
Sterimol/B4: 8.54685	Sterimol/L: 14.265

Surface and Volume Properties
Accessible surface: 500.956	Positive charged surface: 287	Negative charged surface: 179.385	Volume: 269.25
Hydrophobic surface: 311.671	Hydrophilic surface: 189.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.