MMsINC Database Search


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MMsINC code: MMs02464957

Type: Neutral
Formula: C₈H₁₄N₃O₆P

SMILES:

P1(=O)(NC(=O)N(C=C1)C1OC(CO)C(O)C1O)N

InChI:

InChI=1/C8H14N3O6P/c9-18(16)2-1-11(8(15)10-18)7-6(14)5(13)4(3-12)17-7/h1-2,4-7,12-14H,3H2,(H3,9,10,15,16)/t4-,5+,6+,7+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2466 kcal/mol

Physical Properties
Molecular Weight: 279.189 g/mol	logS: 1.03935	SlogP: -2.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0911218	Sterimol/B1: 3.1827	Sterimol/B2: 3.47169	Sterimol/B3: 4.15577
Sterimol/B4: 5.72992	Sterimol/L: 12.2012

Surface and Volume Properties
Accessible surface: 439.09	Positive charged surface: 284.122	Negative charged surface: 154.968	Volume: 214.75
Hydrophobic surface: 122.26	Hydrophilic surface: 316.83

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.