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MMsINC code: MMs03303093

Type: Neutral
Formula: C₁₀H₁₁N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CC(N3)C(O)=O)C

InChI:

InChI=1/C10H11N5O4/c1-13-6-5(7(16)14(2)10(13)19)15-3-4(8(17)18)11-9(15)12-6/h4H,3H2,1-2H3,(H,11,12)(H,17,18)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.38712 kcal/mol

Physical Properties
Molecular Weight: 265.229 g/mol	logS: -1.23121	SlogP: -0.33	Reactive groups: 0

Topological Properties
Globularity: 0.0464716	Sterimol/B1: 2.14541	Sterimol/B2: 3.14751	Sterimol/B3: 3.17209
Sterimol/B4: 7.12312	Sterimol/L: 13.2263

Surface and Volume Properties
Accessible surface: 444.02	Positive charged surface: 327.672	Negative charged surface: 116.348	Volume: 216.5
Hydrophobic surface: 207.491	Hydrophilic surface: 236.529

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs03303094
PUBCHEM-ZINC05544394