MMsINC Database Search


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MMsINC code: MMs02420725

Type: Ionized
Formula: C₇H₁₁N₄O₄-

SMILES:

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

InChI:

InChI=1/C7H11N4O4/c8-7-9-2-11(10-7)6-5(14)4(13)3(1-12)15-6/h2-6,12-13H,1H2,(H2,8,10)/q-1/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0897 kcal/mol

Physical Properties
Molecular Weight: 215.189 g/mol	logS: 0.16388	SlogP: -1.9945	Reactive groups: 0

Topological Properties
Globularity: 0.160697	Sterimol/B1: 2.72032	Sterimol/B2: 3.42892	Sterimol/B3: 4.31423
Sterimol/B4: 5.45964	Sterimol/L: 11.8188

Surface and Volume Properties
Accessible surface: 386.151	Positive charged surface: 260.171	Negative charged surface: 125.98	Volume: 177
Hydrophobic surface: 141.591	Hydrophilic surface: 244.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02420724
NCID-ZINC04964057