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MMsINC code: MMs03866051

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1C(CO)C(O)C([O-])C1[n+]1c-2ncn(C)c(N)c-2cc1

InChI:

InChI=1/C12H15N4O4/c1-15-5-14-11-6(10(15)13)2-3-16(11)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12-13,17-18H,4H2,1H3/q-1/p+1/t7-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4691 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.24658	SlogP: -1.101	Reactive groups: 0

Topological Properties
Globularity: 0.0811572	Sterimol/B1: 3.42568	Sterimol/B2: 3.5936	Sterimol/B3: 4.37942
Sterimol/B4: 5.03453	Sterimol/L: 14.1403

Surface and Volume Properties
Accessible surface: 472.265	Positive charged surface: 353.716	Negative charged surface: 112.785	Volume: 249.75
Hydrophobic surface: 290.575	Hydrophilic surface: 181.69

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 1
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: no related molecules available.