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MMsINC code: MMs03454407

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1CC(CO)C(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O3/c12-9-8-10(14-4-13-9)16(5-15-8)11-7(2-18)6(1-17)3-19-11/h4-7,11,17-18H,1-3H2,(H2,12,13,14)/t6-,7+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6274 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.31788	SlogP: -0.7502	Reactive groups: 0

Topological Properties
Globularity: 0.11437	Sterimol/B1: 2.55942	Sterimol/B2: 3.05118	Sterimol/B3: 4.36117
Sterimol/B4: 6.34747	Sterimol/L: 14.6339

Surface and Volume Properties
Accessible surface: 453.771	Positive charged surface: 374.765	Negative charged surface: 79.0055	Volume: 233.375
Hydrophobic surface: 214.149	Hydrophilic surface: 239.622

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.