MMsINC Database Search


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MMsINC code: MMs02389248

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

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

InChI:

InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)11-7(20)6(19)8(21-11)4(18)1-17/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7+,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.127 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.76014	SlogP: -2.5236	Reactive groups: 0

Topological Properties
Globularity: 0.0810554	Sterimol/B1: 2.46578	Sterimol/B2: 3.24813	Sterimol/B3: 4.38831
Sterimol/B4: 5.34152	Sterimol/L: 14.095

Surface and Volume Properties
Accessible surface: 478.713	Positive charged surface: 380.149	Negative charged surface: 98.5636	Volume: 246
Hydrophobic surface: 159.313	Hydrophilic surface: 319.4

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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.