MMsINC Database Search


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MMsINC code: MMs03317826

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

OC1C(O)(C=CC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C11H13N5O3/c12-9-7-10(14-4-13-9)16(5-15-7)6-1-2-11(19,3-17)8(6)18/h1-2,4-6,8,17-19H,3H2,(H2,12,13,14)/t6-,8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6413 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.44513	SlogP: -1.3008	Reactive groups: 0

Topological Properties
Globularity: 0.077589	Sterimol/B1: 2.47797	Sterimol/B2: 2.90695	Sterimol/B3: 4.33478
Sterimol/B4: 5.48484	Sterimol/L: 14.3454

Surface and Volume Properties
Accessible surface: 449.019	Positive charged surface: 339.644	Negative charged surface: 109.375	Volume: 227.5
Hydrophobic surface: 161.677	Hydrophilic surface: 287.342

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.