MMsINC Database Search


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MMsINC code: MMs03763562

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O1C(C)C(O)C(O)C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H13N3O4/c1-4-6(13)7(14)8(16-4)12-3-2-5(10)11-9(12)15/h2-4,6-8,13-14H,1H3,(H2,10,11,15)/t4-,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1901 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.60216	SlogP: -1.2405	Reactive groups: 0

Topological Properties
Globularity: 0.134473	Sterimol/B1: 2.57299	Sterimol/B2: 2.70998	Sterimol/B3: 4.5474
Sterimol/B4: 5.29597	Sterimol/L: 12.8093

Surface and Volume Properties
Accessible surface: 404.59	Positive charged surface: 286.691	Negative charged surface: 117.9	Volume: 195.375
Hydrophobic surface: 187.878	Hydrophilic surface: 216.712

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.