MMsINC Database Search


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MMsINC code: MMs02263708

Type: Neutral
Formula: C₁₁H₁₇N₅O₅

SMILES:

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

InChI:

InChI=1/C11H17N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,20)/t4-,6-,7+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5483 kcal/mol

Physical Properties
Molecular Weight: 299.287 g/mol	logS: -0.24883	SlogP: -3.7561	Reactive groups: 0

Topological Properties
Globularity: 0.0742669	Sterimol/B1: 2.05611	Sterimol/B2: 3.41025	Sterimol/B3: 3.77875
Sterimol/B4: 8.46175	Sterimol/L: 13.0197

Surface and Volume Properties
Accessible surface: 499.389	Positive charged surface: 397.583	Negative charged surface: 101.806	Volume: 252.875
Hydrophobic surface: 193.566	Hydrophilic surface: 305.823

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.