MMsINC Database Search


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MMsINC code: MMs02509869

Type: Ionized
Formula: C₁₂H₁₆N₅O₆-

SMILES:

O1CC(O)C(O)C([O-])C1n1c2N=C(OC)N(C)C(=O)c2nc1N

InChI:

InChI=1/C12H16N5O6/c1-16-9(21)5-8(15-12(16)22-2)17(11(13)14-5)10-7(20)6(19)4(18)3-23-10/h4,6-7,10,18-19H,3H2,1-2H3,(H2,13,14)/q-1/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.605 kcal/mol

Physical Properties
Molecular Weight: 326.289 g/mol	logS: -1.08342	SlogP: -1.67	Reactive groups: 0

Topological Properties
Globularity: 0.0751805	Sterimol/B1: 3.8497	Sterimol/B2: 4.05	Sterimol/B3: 5.27219
Sterimol/B4: 5.59022	Sterimol/L: 14.3092

Surface and Volume Properties
Accessible surface: 505.861	Positive charged surface: 372.392	Negative charged surface: 133.47	Volume: 269.875
Hydrophobic surface: 273.807	Hydrophilic surface: 232.054

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02509868
NCID-ZINC05886033