MMsINC Database Search


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MMsINC code: MMs03304336

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

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

InChI:

InChI=1/C11H15N5O3/c1-18-6-2-8(19-7(6)3-17)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17H,2-3H2,1H3,(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)=60.5486 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.71217	SlogP: -0.2012	Reactive groups: 0

Topological Properties
Globularity: 0.120045	Sterimol/B1: 2.24731	Sterimol/B2: 2.50565	Sterimol/B3: 5.09355
Sterimol/B4: 6.66056	Sterimol/L: 13.7074

Surface and Volume Properties
Accessible surface: 483.477	Positive charged surface: 402.007	Negative charged surface: 81.4704	Volume: 238.25
Hydrophobic surface: 262.21	Hydrophilic surface: 221.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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.