MMsINC Database Search


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MMsINC code: MMs02457117

Type: Neutral
Formula: C₈H₁₄N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)\N=C(/NC=O)\N

InChI:

InChI=1/C8H14N4O6/c9-7(10-2-14)12-8(17)11-6-5(16)4(15)3(1-13)18-6/h2-6,13,15-16H,1H2,(H4,9,10,11,12,14,17)/t3-,4+,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.86018 kcal/mol

Physical Properties
Molecular Weight: 262.222 g/mol	logS: 0.1182	SlogP: -3.8043	Reactive groups: 0

Topological Properties
Globularity: 0.0704163	Sterimol/B1: 2.42199	Sterimol/B2: 3.16241	Sterimol/B3: 3.94081
Sterimol/B4: 5.5101	Sterimol/L: 14.3378

Surface and Volume Properties
Accessible surface: 463.71	Positive charged surface: 346.704	Negative charged surface: 117.006	Volume: 212.5
Hydrophobic surface: 130.759	Hydrophilic surface: 332.951

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.