MMsINC Database Search


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MMsINC code: MMs03176797

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1N1c2ncnc(N)c2N(C)C1=O

InChI:

InChI=1/C11H15N5O5/c1-15-5-8(12)13-3-14-9(5)16(11(15)20)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6726 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.20542	SlogP: -2.126	Reactive groups: 0

Topological Properties
Globularity: 0.0616916	Sterimol/B1: 3.26223	Sterimol/B2: 3.29421	Sterimol/B3: 3.59767
Sterimol/B4: 7.05863	Sterimol/L: 12.8767

Surface and Volume Properties
Accessible surface: 484.158	Positive charged surface: 384.405	Negative charged surface: 99.7535	Volume: 248
Hydrophobic surface: 192.091	Hydrophilic surface: 292.067

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.