MMsINC Database Search


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MMsINC code: MMs03176688

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c-2ncnc-2c(nc1)N

InChI:

InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-8)15(4-14-9)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2,11H2/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6541 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.36699	SlogP: -0.9037	Reactive groups: 0

Topological Properties
Globularity: 0.149739	Sterimol/B1: 2.37416	Sterimol/B2: 2.98406	Sterimol/B3: 5.09773
Sterimol/B4: 6.26879	Sterimol/L: 12.6421

Surface and Volume Properties
Accessible surface: 446.23	Positive charged surface: 316.361	Negative charged surface: 129.869	Volume: 216.25
Hydrophobic surface: 180.297	Hydrophilic surface: 265.933

Pharmacophoric Properties
Hydrogen bond donors: 3	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.