MMsINC Database Search


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MMsINC code: MMs03016997

Type: Ionized
Formula: C₇H₇NO₅P-

SMILES:

P(O)(O)(=O)Cc1cccnc1C(=O)[O-]

InChI:

InChI=1/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.96635 kcal/mol

Physical Properties
Molecular Weight: 216.109 g/mol	logS: 0.18645	SlogP: -1.681	Reactive groups: 0

Topological Properties
Globularity: 0.124754	Sterimol/B1: 2.41509	Sterimol/B2: 3.05454	Sterimol/B3: 3.22202
Sterimol/B4: 6.48061	Sterimol/L: 11.2719

Surface and Volume Properties
Accessible surface: 366.075	Positive charged surface: 178.519	Negative charged surface: 187.556	Volume: 168.25
Hydrophobic surface: 152.139	Hydrophilic surface: 213.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03016996
PUBCHEM-ZINC03581239