MMsINC Database Search


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MMsINC code: MMs03782947

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

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

InChI:

InChI=1/C9H12N6O4/c10-5-1-2-15(9(18)12-5)8-7(17)6(13-14-11)4(3-16)19-8/h1-2,4,6-8,16-17H,3H2,(H2,10,12,18)/t4-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8521 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.44107	SlogP: -0.9501	Reactive groups: 1

Topological Properties
Globularity: 0.109809	Sterimol/B1: 2.38389	Sterimol/B2: 3.14616	Sterimol/B3: 4.80329
Sterimol/B4: 5.31817	Sterimol/L: 14.3711

Surface and Volume Properties
Accessible surface: 449.41	Positive charged surface: 274.335	Negative charged surface: 175.075	Volume: 217.5
Hydrophobic surface: 154.431	Hydrophilic surface: 294.979

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.