MMsINC Database Search


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MMsINC code: MMs03209783

Type: Neutral
Formula: C₈H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1CNC(=O)NC1=O

InChI:

InChI=1/C8H13N3O6/c12-1-3-4(13)5(14)6(17-3)11-2-9-7(15)10-8(11)16/h3-6,12-14H,1-2H2,(H2,9,10,15,16)/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.61831 kcal/mol

Physical Properties
Molecular Weight: 247.207 g/mol	logS: 0.8542	SlogP: -2.8823	Reactive groups: 0

Topological Properties
Globularity: 0.134301	Sterimol/B1: 2.55643	Sterimol/B2: 3.61097	Sterimol/B3: 4.07165
Sterimol/B4: 5.10832	Sterimol/L: 12.2883

Surface and Volume Properties
Accessible surface: 414.989	Positive charged surface: 302.941	Negative charged surface: 112.047	Volume: 198.875
Hydrophobic surface: 121.319	Hydrophilic surface: 293.67

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.