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MMsINC code: MMs02886774

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(O)C(=NC1=O)N

InChI:

InChI=1/C9H13N3O5/c10-8-5(15)2-12(9(16)11-8)7-1-4(14)6(3-13)17-7/h2,4,6-7,13-15H,1,3H2,(H2,10,11,16)/t4-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7219 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: -0.1508	SlogP: -1.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0547586	Sterimol/B1: 3.00962	Sterimol/B2: 3.28341	Sterimol/B3: 3.7444
Sterimol/B4: 5.1686	Sterimol/L: 12.6939

Surface and Volume Properties
Accessible surface: 423.716	Positive charged surface: 292.711	Negative charged surface: 131.005	Volume: 203.125
Hydrophobic surface: 156.334	Hydrophilic surface: 267.382

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.