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MMsINC code: MMs03189138

Type: Neutral
Formula: C₁₂H₁₅N₇O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C#N)c1NN

InChI:

InChI=1/C12H15N7O4/c13-1-4-6-9(14)16-3-17-11(6)19(10(4)18-15)12-8(22)7(21)5(2-20)23-12/h3,5,7-8,12,18,20-22H,2,15H2,(H2,14,16,17)/t5-,7+,8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.743 kcal/mol

Physical Properties
Molecular Weight: 321.297 g/mol	logS: -1.66844	SlogP: -2.12222	Reactive groups: 0

Topological Properties
Globularity: 0.143448	Sterimol/B1: 2.36355	Sterimol/B2: 3.91866	Sterimol/B3: 4.40602
Sterimol/B4: 8.48565	Sterimol/L: 13.6127

Surface and Volume Properties
Accessible surface: 519.045	Positive charged surface: 378.051	Negative charged surface: 134.855	Volume: 271
Hydrophobic surface: 126.863	Hydrophilic surface: 392.182

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03189139
PUBCHEM-ZINC05011244