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MMsINC code: MMs02420041

Type: Neutral
Formula: C₁₃H₂₀N₆O₃

SMILES:

O1C(CO)C(NC)C(O)C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C13H20N6O3/c1-14-8-7(4-20)22-13(10(8)21)19-6-17-9-11(18(2)3)15-5-16-12(9)19/h5-8,10,13-14,20-21H,4H2,1-3H3/t7-,8+,10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.452 kcal/mol

Physical Properties
Molecular Weight: 308.342 g/mol	logS: -1.13869	SlogP: -1.1736	Reactive groups: 0

Topological Properties
Globularity: 0.127953	Sterimol/B1: 2.38997	Sterimol/B2: 2.55311	Sterimol/B3: 5.82805
Sterimol/B4: 6.1948	Sterimol/L: 14.4759

Surface and Volume Properties
Accessible surface: 522.277	Positive charged surface: 457.803	Negative charged surface: 64.4734	Volume: 281.25
Hydrophobic surface: 350.168	Hydrophilic surface: 172.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02420042
NCID-ZINC04963407