MMsINC Database Search


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MMsINC code: MMs03076631

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O1C(N2C=CC(=NC2=O)N)C(O)CC1CO

InChI:

InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-6(14)3-5(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9458 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.47672	SlogP: -1.2389	Reactive groups: 0

Topological Properties
Globularity: 0.142953	Sterimol/B1: 2.70682	Sterimol/B2: 3.94301	Sterimol/B3: 4.16488
Sterimol/B4: 4.25587	Sterimol/L: 12.5502

Surface and Volume Properties
Accessible surface: 411.545	Positive charged surface: 299.647	Negative charged surface: 111.898	Volume: 196
Hydrophobic surface: 195.249	Hydrophilic surface: 216.296

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

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.