MMsINC Database Search


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MMsINC code: MMs03782948

Type: Neutral
Formula: C₉H₁₁N₃O₄

SMILES:

O1C(C2OC2C1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H11N3O4/c10-5-1-2-12(9(14)11-5)8-7-6(16-7)4(3-13)15-8/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6353 kcal/mol

Physical Properties
Molecular Weight: 225.204 g/mol	logS: -0.76897	SlogP: -1.2225	Reactive groups: 1

Topological Properties
Globularity: 0.105873	Sterimol/B1: 2.51434	Sterimol/B2: 3.6261	Sterimol/B3: 4.08874
Sterimol/B4: 4.1201	Sterimol/L: 12.788

Surface and Volume Properties
Accessible surface: 403.623	Positive charged surface: 252.976	Negative charged surface: 150.647	Volume: 191
Hydrophobic surface: 192.757	Hydrophilic surface: 210.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.