MMsINC Database Search


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MMsINC code: MMs00245154

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(Nc1cnc(NC(=O)CCC)cc1C)c1ncccc1

InChI:

InChI=1/C16H18N4O2/c1-3-6-15(21)20-14-9-11(2)13(10-18-14)19-16(22)12-7-4-5-8-17-12/h4-5,7-10H,3,6H2,1-2H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3769 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.38968	SlogP: 2.77592	Reactive groups: 0

Topological Properties
Globularity: 0.0128415	Sterimol/B1: 2.52099	Sterimol/B2: 2.70172	Sterimol/B3: 3.248
Sterimol/B4: 6.49327	Sterimol/L: 19.2297

Surface and Volume Properties
Accessible surface: 569.878	Positive charged surface: 395.561	Negative charged surface: 174.317	Volume: 288
Hydrophobic surface: 438.575	Hydrophilic surface: 131.303

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.