MMsINC Database Search


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MMsINC code: MMs02509375

Type: Ionized
Formula: C₉H₁₄N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1nc(nc1)C(NC)=N

InChI:

InChI=1/C9H14N5O4/c1-11-7(10)8-12-3-14(13-8)9-6(17)5(16)4(2-15)18-9/h3-6,9,15-16H,2H2,1H3,(H2,10,11)/q-1/t4-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5972 kcal/mol

Physical Properties
Molecular Weight: 256.242 g/mol	logS: 0.30779	SlogP: -2.03193	Reactive groups: 0

Topological Properties
Globularity: 0.0557016	Sterimol/B1: 3.08101	Sterimol/B2: 3.24418	Sterimol/B3: 3.98843
Sterimol/B4: 5.3708	Sterimol/L: 14.4238

Surface and Volume Properties
Accessible surface: 461.727	Positive charged surface: 336.966	Negative charged surface: 124.761	Volume: 218.625
Hydrophobic surface: 247.629	Hydrophilic surface: 214.098

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02509374
NCID-ZINC05883158