MMsINC Database Search


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MMsINC code: MMs00634882

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O(C(=O)c1cc(NC(=O)Nc2ncccc2)c(nc1C)C)CC

InChI:

InChI=1/C16H18N4O3/c1-4-23-15(21)12-9-13(11(3)18-10(12)2)19-16(22)20-14-7-5-6-8-17-14/h5-9H,4H2,1-3H3,(H2,17,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2649 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -2.38275	SlogP: 2.91414	Reactive groups: 0

Topological Properties
Globularity: 0.0182692	Sterimol/B1: 2.47819	Sterimol/B2: 2.48507	Sterimol/B3: 3.18887
Sterimol/B4: 10.909	Sterimol/L: 15.5533

Surface and Volume Properties
Accessible surface: 587.171	Positive charged surface: 413.246	Negative charged surface: 173.925	Volume: 296.25
Hydrophobic surface: 460.085	Hydrophilic surface: 127.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.