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MMsINC code: MMs03135384

Type: Neutral
Formula: C₁₂H₁₆N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C12H16N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1064 kcal/mol

Physical Properties
Molecular Weight: 312.282 g/mol	logS: -0.25292	SlogP: -1.7681	Reactive groups: 0

Topological Properties
Globularity: 0.0700953	Sterimol/B1: 2.30695	Sterimol/B2: 2.88791	Sterimol/B3: 3.70272
Sterimol/B4: 7.12226	Sterimol/L: 13.7643

Surface and Volume Properties
Accessible surface: 491.824	Positive charged surface: 388.535	Negative charged surface: 103.289	Volume: 257.5
Hydrophobic surface: 268.893	Hydrophilic surface: 222.931

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

MMs03135385
PUBCHEM-ZINC04566844