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MMsINC code: MMs02405582

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc(ncc2nc1)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5844 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.45969	SlogP: -1.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0678957	Sterimol/B1: 3.55138	Sterimol/B2: 3.70284	Sterimol/B3: 3.82792
Sterimol/B4: 5.47416	Sterimol/L: 15.0728

Surface and Volume Properties
Accessible surface: 518.288	Positive charged surface: 442.092	Negative charged surface: 76.1956	Volume: 263
Hydrophobic surface: 330.096	Hydrophilic surface: 188.192

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

MMs02405583
NCID-ZINC04783114