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MMsINC code: MMs01243440

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=C(N)N(C)C(=O)c2nc1

InChI:

InChI=1/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.87 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.55967	SlogP: -2.3781	Reactive groups: 0

Topological Properties
Globularity: 0.0582393	Sterimol/B1: 3.33684	Sterimol/B2: 3.50614	Sterimol/B3: 3.80193
Sterimol/B4: 5.16664	Sterimol/L: 14.3249

Surface and Volume Properties
Accessible surface: 491.597	Positive charged surface: 357.789	Negative charged surface: 133.808	Volume: 246.625
Hydrophobic surface: 202.347	Hydrophilic surface: 289.25

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01243441
ENAMINE-ZINC01696527