MMsINC Database Search


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MMsINC code: MMs02816451

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1C(CO)C(CC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C11H15N5O3/c12-10-9-11(14-4-13-10)16(5-15-9)8-1-6(2-17)7(3-18)19-8/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4034 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.44332	SlogP: -0.6077	Reactive groups: 0

Topological Properties
Globularity: 0.0680347	Sterimol/B1: 2.45292	Sterimol/B2: 2.87352	Sterimol/B3: 3.82359
Sterimol/B4: 6.36781	Sterimol/L: 13.0709

Surface and Volume Properties
Accessible surface: 459.553	Positive charged surface: 359.156	Negative charged surface: 100.397	Volume: 230.25
Hydrophobic surface: 188.516	Hydrophilic surface: 271.037

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.