MMsINC Database Search


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MMsINC code: MMs02456789

Type: Neutral
Formula: C₁₁H₁₆N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CNCC(O)c2nc1

InChI:

InChI=1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.605 kcal/mol

Physical Properties
Molecular Weight: 284.272 g/mol	logS: -0.02488	SlogP: -2.018	Reactive groups: 0

Topological Properties
Globularity: 0.0903245	Sterimol/B1: 2.4017	Sterimol/B2: 3.55862	Sterimol/B3: 3.86401
Sterimol/B4: 5.97077	Sterimol/L: 13.894

Surface and Volume Properties
Accessible surface: 481.376	Positive charged surface: 397.657	Negative charged surface: 83.7199	Volume: 244.375
Hydrophobic surface: 223.449	Hydrophilic surface: 257.927

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.