MMsINC Database Search


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MMsINC code: MMs02319194

Type: Neutral
Formula: C₉H₁₂N₆O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2nn[n+]([O-])c(N)c2nc1

InChI:

InChI=1/C9H12N6O5/c10-7-4-8(12-13-15(7)19)14(2-11-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1,10H2/t3-,5-,6+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.371 kcal/mol

Physical Properties
Molecular Weight: 284.232 g/mol	logS: -0.64805	SlogP: -3.2511	Reactive groups: 0

Topological Properties
Globularity: 0.0718168	Sterimol/B1: 2.8179	Sterimol/B2: 3.35481	Sterimol/B3: 3.64783
Sterimol/B4: 6.14922	Sterimol/L: 13.688

Surface and Volume Properties
Accessible surface: 454.648	Positive charged surface: 284.091	Negative charged surface: 170.557	Volume: 223.5
Hydrophobic surface: 135.681	Hydrophilic surface: 318.967

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

MMs02319195
NCID-ZINC01686230