MMsINC Database Search


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MMsINC code: MMs02464166

Type: Neutral
Formula: C₁₁H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)C(=O)N

InChI:

InChI=1/C11H13N5O5/c12-9(20)5-6-10(14-2-13-5)16(3-15-6)11-8(19)7(18)4(1-17)21-11/h2-4,7-8,11,17-19H,1H2,(H2,12,20)/t4-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.45 kcal/mol

Physical Properties
Molecular Weight: 295.255 g/mol	logS: -1.33558	SlogP: -2.3678	Reactive groups: 0

Topological Properties
Globularity: 0.0633532	Sterimol/B1: 2.45584	Sterimol/B2: 2.66366	Sterimol/B3: 4.0714
Sterimol/B4: 6.09749	Sterimol/L: 14.0105

Surface and Volume Properties
Accessible surface: 469.997	Positive charged surface: 352.871	Negative charged surface: 117.127	Volume: 241.625
Hydrophobic surface: 148.198	Hydrophilic surface: 321.799

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.