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MMsINC code: MMs03079189

Type: Neutral
Formula: C₆H₁₂N₃O₄P

SMILES:

P(OCC(N)Cc1[nH]cnc1)(O)(O)=O

InChI:

InChI=1/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-51.7314 kcal/mol

Physical Properties
Molecular Weight: 221.153 g/mol	logS: 0.54655	SlogP: -1.68143	Reactive groups: 0

Topological Properties
Globularity: 0.0784139	Sterimol/B1: 2.4877	Sterimol/B2: 2.88491	Sterimol/B3: 3.5746
Sterimol/B4: 4.58375	Sterimol/L: 13.773

Surface and Volume Properties
Accessible surface: 416.383	Positive charged surface: 297.025	Negative charged surface: 119.359	Volume: 181.5
Hydrophobic surface: 174.502	Hydrophilic surface: 241.881

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03079190
PUBCHEM-ZINC03870047