MMsINC Database Search


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MMsINC code: MMs02470195

Type: Neutral
Formula: C₁₁H₁₄N₆O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)/C(=N/O)/N

InChI:

InChI=1/C11H14N6O5/c12-9(16-21)5-6-10(14-2-13-5)17(3-15-6)11-8(20)7(19)4(1-18)22-11/h2-4,7-8,11,18-21H,1H2,(H2,12,16)/t4-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.905 kcal/mol

Physical Properties
Molecular Weight: 310.27 g/mol	logS: -1.1508	SlogP: -2.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0584245	Sterimol/B1: 2.47218	Sterimol/B2: 2.63857	Sterimol/B3: 4.08142
Sterimol/B4: 6.55786	Sterimol/L: 14.7069

Surface and Volume Properties
Accessible surface: 498.125	Positive charged surface: 383.351	Negative charged surface: 114.774	Volume: 252.75
Hydrophobic surface: 151.065	Hydrophilic surface: 347.06

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.