MMsINC Database Search


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MMsINC code: MMs02439682

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O1C(CO)C(O)CC1n1nnc2c1ncnc2N

InChI:

InChI=1/C9H12N6O3/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H2,10,11,12)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.499 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.71907	SlogP: -1.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0884133	Sterimol/B1: 2.14114	Sterimol/B2: 2.56305	Sterimol/B3: 4.41871
Sterimol/B4: 5.44031	Sterimol/L: 12.7673

Surface and Volume Properties
Accessible surface: 441.528	Positive charged surface: 320.63	Negative charged surface: 120.899	Volume: 210.625
Hydrophobic surface: 152.687	Hydrophilic surface: 288.841

Pharmacophoric Properties
Hydrogen bond donors: 3	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.