MMsINC Database Search


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MMsINC code: MMs02437943

Type: Ionized
Formula: C₁₂H₁₆N₅O₆-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=2N=C(N)N(C)C(=O)C=2N(C)C1=O

InChI:

InChI=1/C12H16N5O6/c1-15-5-8(14-11(13)16(2)9(5)21)17(12(15)22)10-7(20)6(19)4(3-18)23-10/h4,6-7,10,18-19H,3H2,1-2H3,(H2,13,14)/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.977 kcal/mol

Physical Properties
Molecular Weight: 326.289 g/mol	logS: -0.51489	SlogP: -2.8132	Reactive groups: 0

Topological Properties
Globularity: 0.12218	Sterimol/B1: 2.50031	Sterimol/B2: 3.81267	Sterimol/B3: 4.8651
Sterimol/B4: 8.31736	Sterimol/L: 12.6979

Surface and Volume Properties
Accessible surface: 509.185	Positive charged surface: 370.427	Negative charged surface: 138.758	Volume: 269.375
Hydrophobic surface: 251.244	Hydrophilic surface: 257.941

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:

MMs02437942
NCID-ZINC05082168