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MMsINC code: MMs02220488

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2N(C)C

InChI:

InChI=1/C12H17N5O4/c1-16(2)10-6-3-15-17(11(6)14-5-13-10)12-9(20)8(19)7(4-18)21-12/h3,5,7-9,12,18-20H,4H2,1-2H3/t7-,8+,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.253 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.03223	SlogP: -1.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0900114	Sterimol/B1: 3.44708	Sterimol/B2: 3.83784	Sterimol/B3: 4.3598
Sterimol/B4: 4.89411	Sterimol/L: 15.1697

Surface and Volume Properties
Accessible surface: 512.775	Positive charged surface: 418.786	Negative charged surface: 89.9737	Volume: 259.25
Hydrophobic surface: 295.536	Hydrophilic surface: 217.239

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

MMs02220489
NCID-ZINC01557263