MMsINC Database Search


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MMsINC code: MMs02411506

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

O1C(CO)C(O)CC1n1nnc2c1N=C(NC2=O)N

InChI:

InChI=1/C9H12N6O4/c10-9-11-7-6(8(18)12-9)13-14-15(7)5-1-3(17)4(2-16)19-5/h3-5,16-17H,1-2H2,(H3,10,11,12,18)/t3-,4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0302 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.42205	SlogP: -2.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0935848	Sterimol/B1: 2.45249	Sterimol/B2: 2.81702	Sterimol/B3: 4.32096
Sterimol/B4: 5.80149	Sterimol/L: 13.4573

Surface and Volume Properties
Accessible surface: 451.207	Positive charged surface: 304.508	Negative charged surface: 146.699	Volume: 217
Hydrophobic surface: 139.749	Hydrophilic surface: 311.458

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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.