MMsINC Database Search


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MMsINC code: MMs03168647

Type: Neutral
Formula: C₁₁H₁₂N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2N=Nn3c(ncc3)-c2nc1

InChI:

InChI=1/C11H12N6O3/c18-4-7-6(19)3-8(20-7)16-5-13-9-10-12-1-2-17(10)15-14-11(9)16/h1-2,5-8,18-19H,3-4H2/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9798 kcal/mol

Physical Properties
Molecular Weight: 276.256 g/mol	logS: -1.64566	SlogP: 0.3432	Reactive groups: 0

Topological Properties
Globularity: 0.0525726	Sterimol/B1: 2.94264	Sterimol/B2: 3.31213	Sterimol/B3: 3.51083
Sterimol/B4: 4.48082	Sterimol/L: 15.2004

Surface and Volume Properties
Accessible surface: 475.078	Positive charged surface: 313.727	Negative charged surface: 161.351	Volume: 234
Hydrophobic surface: 262.546	Hydrophilic surface: 212.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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.