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MMsINC code: MMs02847928

Type: Ionized
Formula: C₁₀H₁₁N₄O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=C(OC(=O)c2nc1)N

InChI:

InChI=1/C10H11N4O6/c11-10-13-7-4(9(18)20-10)12-2-14(7)8-6(17)5(16)3(1-15)19-8/h2-3,5-6,8,15-16H,1H2,(H2,11,13)/q-1/t3-,5+,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3984 kcal/mol

Physical Properties
Molecular Weight: 283.22 g/mol	logS: -1.29299	SlogP: -1.8551	Reactive groups: 0

Topological Properties
Globularity: 0.0873465	Sterimol/B1: 2.43774	Sterimol/B2: 3.64688	Sterimol/B3: 3.73452
Sterimol/B4: 5.85954	Sterimol/L: 13.2177

Surface and Volume Properties
Accessible surface: 447.988	Positive charged surface: 278.98	Negative charged surface: 169.008	Volume: 221.75
Hydrophobic surface: 156.226	Hydrophilic surface: 291.762

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

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Parent related molecule:

MMs02847927
PUBCHEM-ZINC02008797