MMsINC Database Search


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MMsINC code: MMs02407971

Type: Neutral
Formula: C₉H₁₁N₄O₅+

SMILES:

O1C(CO)C(O)CC1N1C=C([N+]#N)C(=O)NC1=O

InChI:

InChI=1/C9H10N4O5/c10-12-4-2-13(9(17)11-8(4)16)7-1-5(15)6(3-14)18-7/h2,5-7,14-15H,1,3H2/p+1/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.57386 kcal/mol

Physical Properties
Molecular Weight: 255.21 g/mol	logS: -0.35261	SlogP: -1.29912	Reactive groups: 0

Topological Properties
Globularity: 0.066535	Sterimol/B1: 3.04203	Sterimol/B2: 3.19271	Sterimol/B3: 4.41978
Sterimol/B4: 5.16672	Sterimol/L: 12.4243

Surface and Volume Properties
Accessible surface: 437.937	Positive charged surface: 258.266	Negative charged surface: 179.671	Volume: 204.25
Hydrophobic surface: 153.785	Hydrophilic surface: 284.152

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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.