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MMsINC code: MMs02420081

Type: Ionized
Formula: C₁₂H₁₆N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=CN(CC)C(=N)c2nc1

InChI:

InChI=1/C12H16N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-19H,2-3H2,1H3/q-1/b13-10+/t6-,8+,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.494 kcal/mol

Physical Properties
Molecular Weight: 294.291 g/mol	logS: -1.10823	SlogP: -0.65103	Reactive groups: 0

Topological Properties
Globularity: 0.0895498	Sterimol/B1: 3.10006	Sterimol/B2: 3.33586	Sterimol/B3: 4.56127
Sterimol/B4: 5.89066	Sterimol/L: 15.3621

Surface and Volume Properties
Accessible surface: 490.37	Positive charged surface: 335.791	Negative charged surface: 154.579	Volume: 258.25
Hydrophobic surface: 246.212	Hydrophilic surface: 244.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02420080
NCID-ZINC04963442