MMsINC Database Search


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MMsINC code: MMs02412103

Type: Neutral
Formula: C₁₁H₁₅N₅O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=2N=C(NC(=O)C=2N(C)C1=O)N

InChI:

InChI=1/C11H15N5O6/c1-15-4-7(13-10(12)14-8(4)20)16(11(15)21)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,13,14,20)/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9645 kcal/mol

Physical Properties
Molecular Weight: 313.27 g/mol	logS: -0.54936	SlogP: -3.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0689173	Sterimol/B1: 2.99475	Sterimol/B2: 3.33022	Sterimol/B3: 3.49741
Sterimol/B4: 8.0311	Sterimol/L: 12.5253

Surface and Volume Properties
Accessible surface: 491.325	Positive charged surface: 378.287	Negative charged surface: 113.038	Volume: 252.875
Hydrophobic surface: 173.285	Hydrophilic surface: 318.04

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.