MMsINC Database Search


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MMsINC code: MMs02815762

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2cccnc2nc1

InChI:

InChI=1/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-10-6(14)2-1-3-12-10/h1-3,5,7-9,11,15-17H,4H2/t7-,8+,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0956 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -1.2421	SlogP: -0.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0779923	Sterimol/B1: 3.05973	Sterimol/B2: 3.41537	Sterimol/B3: 3.55679
Sterimol/B4: 4.56988	Sterimol/L: 13.3966

Surface and Volume Properties
Accessible surface: 431.463	Positive charged surface: 309.758	Negative charged surface: 121.705	Volume: 216.875
Hydrophobic surface: 239.838	Hydrophilic surface: 191.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.