MMsINC Database Search


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MMsINC code: MMs02438789

Type: Neutral
Formula: C₁₆H₁₅N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=Nc2oc(nc2C1=O)-c1ccccc1

InChI:

InChI=1/C16H15N3O6/c20-6-9-11(21)12(22)16(24-9)19-7-17-14-10(15(19)23)18-13(25-14)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,20-22H,6H2/t9-,11+,12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.573 kcal/mol

Physical Properties
Molecular Weight: 345.311 g/mol	logS: -3.5107	SlogP: -0.1038	Reactive groups: 0

Topological Properties
Globularity: 0.032131	Sterimol/B1: 3.00341	Sterimol/B2: 3.90846	Sterimol/B3: 4.16133
Sterimol/B4: 4.18029	Sterimol/L: 17.3964

Surface and Volume Properties
Accessible surface: 555.637	Positive charged surface: 358.032	Negative charged surface: 197.604	Volume: 291.625
Hydrophobic surface: 304.114	Hydrophilic surface: 251.523

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.