MMsINC Database Search


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MMsINC code: MMs00325457

Type: Neutral
Formula: C₁₆H₁₉N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NCc1ccccc1)C

InChI:

InChI=1/C16H19N5O3/c1-10(22)9-21-12-13(20(2)16(24)19-14(12)23)18-15(21)17-8-11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3,(H,17,18)(H,19,23,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.78151 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -3.08509	SlogP: 1.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0752337	Sterimol/B1: 2.05752	Sterimol/B2: 3.3634	Sterimol/B3: 3.87182
Sterimol/B4: 9.65242	Sterimol/L: 15.9934

Surface and Volume Properties
Accessible surface: 573.493	Positive charged surface: 387.356	Negative charged surface: 186.137	Volume: 305.875
Hydrophobic surface: 377.279	Hydrophilic surface: 196.214

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.