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MMsINC code: MMs03079190

Type: Ionized
Formula: C₆H₁₁N₃O₄P-

SMILES:

P(OCC([NH3+])Cc1nc[nH]c1)(=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)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-79.3176 kcal/mol

Physical Properties
Molecular Weight: 220.145 g/mol	logS: 0.4279	SlogP: -3.66223	Reactive groups: 0

Topological Properties
Globularity: 0.0631725	Sterimol/B1: 2.74686	Sterimol/B2: 2.91305	Sterimol/B3: 3.13649
Sterimol/B4: 4.69347	Sterimol/L: 12.5404

Surface and Volume Properties
Accessible surface: 384.594	Positive charged surface: 242.334	Negative charged surface: 142.26	Volume: 173.75
Hydrophobic surface: 175.883	Hydrophilic surface: 208.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs03079189
PUBCHEM-ZINC03870047