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MMsINC code: MMs02265928

Type: Ionized
Formula: C₁₀H₁₁N₅O₃

SMILES:

O1C2C[n+]3c4n(C1C([O-])C2O)cnc4c(nc3)N

InChI:

InChI=1/C10H10N5O3/c11-8-5-9-14(2-13-8)1-4-6(16)7(17)10(18-4)15(9)3-12-5/h2-4,6-7,10-11,16H,1H2/q-1/p+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)=48.3386 kcal/mol

Physical Properties
Molecular Weight: 249.23 g/mol	logS: -1.2552	SlogP: -1.2661	Reactive groups: 0

Topological Properties
Globularity: 0.114519	Sterimol/B1: 2.48607	Sterimol/B2: 2.78813	Sterimol/B3: 3.59241
Sterimol/B4: 6.87685	Sterimol/L: 11.9642

Surface and Volume Properties
Accessible surface: 395.787	Positive charged surface: 282.877	Negative charged surface: 112.91	Volume: 205.25
Hydrophobic surface: 164.631	Hydrophilic surface: 231.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 3
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:

MMs02265927
NCID-ZINC01616461