MMsINC Database Search


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MMsINC code: MMs02471750

Type: Neutral
Formula: C₉H₁₂N₄O₇

SMILES:

O1C(CO)C(O)C(O)C1N1C=C([N+](=O)[O-])C(=NC1=O)N

InChI:

InChI=1/C9H12N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8,14-16H,2H2,(H2,10,11,17)/t4-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0267 kcal/mol

Physical Properties
Molecular Weight: 288.216 g/mol	logS: -0.89867	SlogP: -2.6637	Reactive groups: 1

Topological Properties
Globularity: 0.0705038	Sterimol/B1: 3.00624	Sterimol/B2: 3.84642	Sterimol/B3: 4.24889
Sterimol/B4: 5.51023	Sterimol/L: 12.6523

Surface and Volume Properties
Accessible surface: 450.279	Positive charged surface: 269.61	Negative charged surface: 180.669	Volume: 221.25
Hydrophobic surface: 113.662	Hydrophilic surface: 336.617

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.