MMsINC Database Search


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MMsINC code: MMs03255025

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(C(O)CO)C(O)C(O)C1n1c2c(nc1)ncnc2N

InChI:

InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)15-3-16(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)=86.276 kcal/mol

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

Topological Properties
Globularity: 0.143765	Sterimol/B1: 3.12819	Sterimol/B2: 3.51	Sterimol/B3: 3.66774
Sterimol/B4: 5.08032	Sterimol/L: 14.7765

Surface and Volume Properties
Accessible surface: 468.507	Positive charged surface: 355.749	Negative charged surface: 112.758	Volume: 246.5
Hydrophobic surface: 168.304	Hydrophilic surface: 300.203

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.