MMsINC Database Search


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MMsINC code: MMs03209927

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

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

InChI:

InChI=1/C11H13N5O3/c1-5-8(18)6(2-17)19-11(5)16-4-15-7-9(12)13-3-14-10(7)16/h3-4,6,8,11,17-18H,1-2H2,(H2,12,13,14)/t6-,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1223 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.67104	SlogP: -0.6892	Reactive groups: 0

Topological Properties
Globularity: 0.0803075	Sterimol/B1: 2.14827	Sterimol/B2: 2.43572	Sterimol/B3: 3.8588
Sterimol/B4: 6.23431	Sterimol/L: 13.6286

Surface and Volume Properties
Accessible surface: 461.5	Positive charged surface: 338.191	Negative charged surface: 123.309	Volume: 231
Hydrophobic surface: 170.355	Hydrophilic surface: 291.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.