MMsINC Database Search


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MMsINC code: MMs03016996

Type: Neutral
Formula: C₇H₈NO₅P

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.545 kcal/mol

Physical Properties
Molecular Weight: 217.117 g/mol	logS: 0.4469	SlogP: -0.3463	Reactive groups: 0

Topological Properties
Globularity: 0.120341	Sterimol/B1: 2.43327	Sterimol/B2: 3.16559	Sterimol/B3: 3.18637
Sterimol/B4: 7.01729	Sterimol/L: 11.1078

Surface and Volume Properties
Accessible surface: 367.752	Positive charged surface: 216.88	Negative charged surface: 150.873	Volume: 168.75
Hydrophobic surface: 150.216	Hydrophilic surface: 217.536

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03016997
PUBCHEM-ZINC03581239