MMsINC Database Search


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MMsINC code: MMs02815020

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

OCC(CC(n1c2ncnc(N)c2nc1)C=O)C=O

InChI:

InChI=1/C11H13N5O3/c12-10-9-11(14-5-13-10)16(6-15-9)8(4-19)1-7(2-17)3-18/h2,4-8,18H,1,3H2,(H2,12,13,14)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7116 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.2189	SlogP: -0.5585	Reactive groups: 1

Topological Properties
Globularity: 0.102984	Sterimol/B1: 2.55309	Sterimol/B2: 3.43668	Sterimol/B3: 4.81064
Sterimol/B4: 6.23336	Sterimol/L: 14.7172

Surface and Volume Properties
Accessible surface: 467.934	Positive charged surface: 333.315	Negative charged surface: 134.619	Volume: 231.625
Hydrophobic surface: 169.043	Hydrophilic surface: 298.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.