MMsINC Database Search


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MMsINC code: MMs03793275

Type: Neutral
Formula: C₉H₁₄N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(NC(O)=O)c1N

InChI:

InChI=1/C9H14N4O6/c10-6-7(12-9(17)18)11-2-13(6)8-5(16)4(15)3(1-14)19-8/h2-5,8,12,14-16H,1,10H2,(H,17,18)/t3-,4+,5-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4484 kcal/mol

Physical Properties
Molecular Weight: 274.233 g/mol	logS: 0.34232	SlogP: -1.7378	Reactive groups: 0

Topological Properties
Globularity: 0.0797361	Sterimol/B1: 3.06816	Sterimol/B2: 3.08807	Sterimol/B3: 3.64044
Sterimol/B4: 5.17004	Sterimol/L: 13.6364

Surface and Volume Properties
Accessible surface: 450.519	Positive charged surface: 325.089	Negative charged surface: 125.431	Volume: 221.25
Hydrophobic surface: 126.078	Hydrophilic surface: 324.441

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.