MMsINC Database Search


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MMsINC code: MMs00327747

Type: Neutral
Formula: C₁₆H₂₀N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)C)NCc1cccnc1)C

InChI:

InChI=1/C16H20N6O3/c1-10(23)9-22-12-13(20(2)16(25)21(3)14(12)24)19-15(22)18-8-11-5-4-6-17-7-11/h4-7,10,23H,8-9H2,1-3H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.17123 kcal/mol

Physical Properties
Molecular Weight: 344.375 g/mol	logS: -1.72096	SlogP: 1.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0576088	Sterimol/B1: 2.04895	Sterimol/B2: 3.17604	Sterimol/B3: 3.96279
Sterimol/B4: 9.73553	Sterimol/L: 16.8778

Surface and Volume Properties
Accessible surface: 595.547	Positive charged surface: 462.269	Negative charged surface: 133.278	Volume: 319.75
Hydrophobic surface: 433.457	Hydrophilic surface: 162.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.