MMsINC Database Search


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MMsINC code: MMs03181538

Type: Neutral
Formula: C₉H₁₃N₃O₇

SMILES:

O1C(CO)C(O)C(O)C1N1C(=O)N(C)C(=O)NC1=O

InChI:

InChI=1/C9H13N3O7/c1-11-7(16)10-8(17)12(9(11)18)6-5(15)4(14)3(2-13)19-6/h3-6,13-15H,2H2,1H3,(H,10,16,17)/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0604 kcal/mol

Physical Properties
Molecular Weight: 275.217 g/mol	logS: 0.22242	SlogP: -2.3776	Reactive groups: 0

Topological Properties
Globularity: 0.0852789	Sterimol/B1: 2.92935	Sterimol/B2: 3.70408	Sterimol/B3: 3.90361
Sterimol/B4: 4.84825	Sterimol/L: 12.3306

Surface and Volume Properties
Accessible surface: 425.667	Positive charged surface: 321.17	Negative charged surface: 104.497	Volume: 213
Hydrophobic surface: 172.703	Hydrophilic surface: 252.964

Pharmacophoric Properties
Hydrogen bond donors: 4	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.