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MMsINC code: MMs02404314

Type: Neutral
Formula: C₁₂H₁₇N₄O₄+

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc[n+](C)c(N)c2cc1

InChI:

InChI=1/C12H16N4O4/c1-15-5-14-11-6(10(15)13)2-3-16(11)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12-13,17-19H,4H2,1H3/p+1/t7-,8+,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.951 kcal/mol

Physical Properties
Molecular Weight: 281.292 g/mol	logS: -1.17506	SlogP: -1.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0593711	Sterimol/B1: 3.12346	Sterimol/B2: 3.56943	Sterimol/B3: 3.85175
Sterimol/B4: 5.33703	Sterimol/L: 14.4939

Surface and Volume Properties
Accessible surface: 494.023	Positive charged surface: 378.624	Negative charged surface: 109.213	Volume: 250.375
Hydrophobic surface: 224.458	Hydrophilic surface: 269.565

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02404315
NCID-ZINC04775781