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MMsINC code: MMs02126108

Type: Ionized
Formula: C₁₀H₁₂N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H12N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/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)=52.1542 kcal/mol

Physical Properties
Molecular Weight: 266.237 g/mol	logS: -1.0342	SlogP: -1.4463	Reactive groups: 0

Topological Properties
Globularity: 0.120826	Sterimol/B1: 3.09201	Sterimol/B2: 3.10302	Sterimol/B3: 4.63701
Sterimol/B4: 5.44624	Sterimol/L: 13.3082

Surface and Volume Properties
Accessible surface: 443.355	Positive charged surface: 311.14	Negative charged surface: 132.215	Volume: 222.25
Hydrophobic surface: 162.809	Hydrophilic surface: 280.546

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:

MMs02126107
LOPAC-ZINC03978049